benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride

C53H50ClN5O11S2 — CID 158320012

IUPACbenzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride
SMILESCl.NC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.O=C(N[C@H](CCC(=O)c1cc2ncccc2s1)C(=O)OCc1ccccc1)OCc1ccccc1.O=C(O)c1cc2ncccc2s1
InChIInChI=1S/C27H24N2O5S.C18H20N2O4.C8H5NO2S.ClH/c30-23(25-16-22-24(35-25)12-7-15-28-22)14-13-21(26(31)33-17-19-8-3-1-4-9-19)29-27(32)34-18-20-10-5-2-6-11-20;19-11-16(17(21)23-12-14-7-3-1-4-8-14)20-18(22)24-13-15-9-5-2-6-10-15;10-8(11)7-4-5-6(12-7)2-1-3-9-5;/h1-12,15-16,21H,13-14,17-18H2,(H,29,32);1-10,16H,11-13,19H2,(H,20,22);1-4H,(H,10,11);1H/t21-;16-;;/m11../s1
InChIKeyHXTGCBUCDKOXMP-BOWHADJESA-N
MW1032.59 g/mol
LogP9.70
Rot. Bonds18

About benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride

benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride (PubChem CID 158320012) has the molecular formula C53H50ClN5O11S2 and a molecular weight of 1032.59 g/mol. Its IUPAC name is benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Namebenzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride
PubChem CID158320012
Molecular FormulaC53H50ClN5O11S2
Molecular Weight1032.59 g/mol
Exact Mass1031.26
IUPAC Namebenzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride
SMILESCl.NC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.O=C(N[C@H](CCC(=O)c1cc2ncccc2s1)C(=O)OCc1ccccc1)OCc1ccccc1.O=C(O)c1cc2ncccc2s1
InChIInChI=1S/C27H24N2O5S.C18H20N2O4.C8H5NO2S.ClH/c30-23(25-16-22-24(35-25)12-7-15-28-22)14-13-21(26(31)33-17-19-8-3-1-4-9-19)29-27(32)34-18-20-10-5-2-6-11-20;19-11-16(17(21)23-12-14-7-3-1-4-8-14)20-18(22)24-13-15-9-5-2-6-10-15;10-8(11)7-4-5-6(12-7)2-1-3-9-5;/h1-12,15-16,21H,13-14,17-18H2,(H,29,32);1-10,16H,11-13,19H2,(H,20,22);1-4H,(H,10,11);1H/t21-;16-;;/m11../s1
InChIKeyHXTGCBUCDKOXMP-BOWHADJESA-N
XLogP9.70
TPSA235.43 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.59
LogP ≤ 59.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?
The IUPAC name of benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride (CID 158320012) is benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?
The canonical SMILES for benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride is Cl.NC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.O=C(N[C@H](CCC(=O)c1cc2ncccc2s1)C(=O)OCc1ccccc1)OCc1ccccc1.O=C(O)c1cc2ncccc2s1.
What is the InChIKey of benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?
The InChIKey is HXTGCBUCDKOXMP-BOWHADJESA-N. The full InChI is InChI=1S/C27H24N2O5S.C18H20N2O4.C8H5NO2S.ClH/c30-23(25-16-22-24(35-25)12-7-15-28-22)14-13-21(26(31)33-17-19-8-3-1-4-9-19)29-27(32)34-18-20-10-5-2-6-11-20;19-11-16(17(21)23-12-14-7-3-1-4-8-14)20-18(22)24-13-15-9-5-2-6-10-15;10-8(11)7-4-5-6(12-7)2-1-3-9-5;/h1-12,15-16,21H,13-14,17-18H2,(H,29,32);1-10,16H,11-13,19H2,(H,20,22);1-4H,(H,10,11);1H/t21-;16-;;/m11../s1.
What are the key properties of benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?
benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride has a molecular weight of 1032.59 g/mol, XLogP of 9.70, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 158320012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).