7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride

C23H29ClN2O6 — CID 69169633

IUPAC7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride
SMILESCOC(=O)[C@H](CCCC(N)C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C23H28N2O6.ClH/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);1H/t19?,20-;/m0./s1
InChIKeyMFXRSCSDXGNXGU-XSAAWUBDSA-N
MW464.95 g/mol
LogP3.12
Rot. Bonds11

About 7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride

7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride (PubChem CID 69169633) has the molecular formula C23H29ClN2O6 and a molecular weight of 464.95 g/mol. Its IUPAC name is 7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride.

Molecular Properties

Compound Name7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride
PubChem CID69169633
Molecular FormulaC23H29ClN2O6
Molecular Weight464.95 g/mol
Exact Mass464.17
IUPAC Name7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride
SMILESCOC(=O)[C@H](CCCC(N)C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C23H28N2O6.ClH/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);1H/t19?,20-;/m0./s1
InChIKeyMFXRSCSDXGNXGU-XSAAWUBDSA-N
XLogP3.12
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.12
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,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
CID 12045550
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 (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
(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)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride?
The IUPAC name of 7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride (CID 69169633) is 7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride.
What is the SMILES notation for 7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride?
The canonical SMILES for 7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride is COC(=O)[C@H](CCCC(N)C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.Cl.
What is the InChIKey of 7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride?
The InChIKey is MFXRSCSDXGNXGU-XSAAWUBDSA-N. The full InChI is InChI=1S/C23H28N2O6.ClH/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);1H/t19?,20-;/m0./s1.
What are the key properties of 7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride?
7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride has a molecular weight of 464.95 g/mol, XLogP of 3.12, 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)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride is sourced from PubChem (CID 69169633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).