7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate

C23H28N2O6 — CID 12045550

IUPAC7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
SMILESCOC(=O)[C@H](CCC[C@@H](N)C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O6/c1-29-22(27)20(25-23(28)31-16-18-11-6-3-7-12-18)14-8-13-19(24)21(26)30-15-17-9-4-2-5-10-17/h2-7,9-12,19-20H,8,13-16,24H2,1H3,(H,25,28)/t19-,20+/m1/s1
InChIKeyMDBSNYJJVDNLGD-UXHICEINSA-N
MW428.49 g/mol
LogP2.70
Rot. Bonds11

About 7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate

7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate (PubChem CID 12045550) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is 7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate.

Molecular Properties

Compound Name7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
PubChem CID12045550
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
SMILESCOC(=O)[C@H](CCC[C@@H](N)C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O6/c1-29-22(27)20(25-23(28)31-16-18-11-6-3-7-12-18)14-8-13-19(24)21(26)30-15-17-9-4-2-5-10-17/h2-7,9-12,19-20H,8,13-16,24H2,1H3,(H,25,28)/t19-,20+/m1/s1
InChIKeyMDBSNYJJVDNLGD-UXHICEINSA-N
XLogP2.70
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride
CID 69169633
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
methyl (2R)-6-oxo-2-(phenylmethoxycarbonylamino)hexanoate
CID 11426371
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
(2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 141109362
2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid
CID 11493537
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283

Frequently Asked Questions

What is the IUPAC name of 7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate?
The IUPAC name of 7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate (CID 12045550) is 7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate.
What is the SMILES notation for 7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate?
The canonical SMILES for 7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate is COC(=O)[C@H](CCC[C@@H](N)C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of 7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate?
The InChIKey is MDBSNYJJVDNLGD-UXHICEINSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-29-22(27)20(25-23(28)31-16-18-11-6-3-7-12-18)14-8-13-19(24)21(26)30-15-17-9-4-2-5-10-17/h2-7,9-12,19-20H,8,13-16,24H2,1H3,(H,25,28)/t19-,20+/m1/s1.
What are the key properties of 7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate?
7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate has a molecular weight of 428.49 g/mol, XLogP of 2.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate is sourced from PubChem (CID 12045550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).