benzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate

C29H38N4O7 — CID 123849952

IUPACbenzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate
SMILESCC(=O)NCC(=O)N(C(=O)OCc1ccccc1)[C@@H](CCCCN)C(=O)NCCCC(=O)OCc1ccccc1
InChIInChI=1S/C29H38N4O7/c1-22(34)32-19-26(35)33(29(38)40-21-24-13-6-3-7-14-24)25(15-8-9-17-30)28(37)31-18-10-16-27(36)39-20-23-11-4-2-5-12-23/h2-7,11-14,25H,8-10,15-21,30H2,1H3,(H,31,37)(H,32,34)/t25-/m0/s1
InChIKeyAIXPVVKGEKOHBE-VWLOTQADSA-N
MW554.64 g/mol
LogP2.43
Rot. Bonds16

About benzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate

benzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate (PubChem CID 123849952) has the molecular formula C29H38N4O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is benzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate
PubChem CID123849952
Molecular FormulaC29H38N4O7
Molecular Weight554.64 g/mol
Exact Mass554.27
IUPAC Namebenzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate
SMILESCC(=O)NCC(=O)N(C(=O)OCc1ccccc1)[C@@H](CCCCN)C(=O)NCCCC(=O)OCc1ccccc1
InChIInChI=1S/C29H38N4O7/c1-22(34)32-19-26(35)33(29(38)40-21-24-13-6-3-7-14-24)25(15-8-9-17-30)28(37)31-18-10-16-27(36)39-20-23-11-4-2-5-12-23/h2-7,11-14,25H,8-10,15-21,30H2,1H3,(H,31,37)(H,32,34)/t25-/m0/s1
InChIKeyAIXPVVKGEKOHBE-VWLOTQADSA-N
XLogP2.43
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate with MolForge

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Related Compounds

benzyl 6-(2,6-diaminohexanoylamino)hexanoate
CID 123609901
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid
CID 70492813
[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid
CID 142727531
benzyl 4-(2-acetamidoacetyl)oxybutanoate
CID 126720868
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
benzyl 6-[[(2S)-2-amino-5-[bis(2-aminoethyl)amino]-5-oxopentanoyl]amino]hexanoate
CID 166550130
5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate
CID 99658351
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate
CID 21045247
(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid
CID 154345097

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate?
The IUPAC name of benzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate (CID 123849952) is benzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate.
What is the SMILES notation for benzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate?
The canonical SMILES for benzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate is CC(=O)NCC(=O)N(C(=O)OCc1ccccc1)[C@@H](CCCCN)C(=O)NCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate?
The InChIKey is AIXPVVKGEKOHBE-VWLOTQADSA-N. The full InChI is InChI=1S/C29H38N4O7/c1-22(34)32-19-26(35)33(29(38)40-21-24-13-6-3-7-14-24)25(15-8-9-17-30)28(37)31-18-10-16-27(36)39-20-23-11-4-2-5-12-23/h2-7,11-14,25H,8-10,15-21,30H2,1H3,(H,31,37)(H,32,34)/t25-/m0/s1.
What are the key properties of benzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate?
benzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate has a molecular weight of 554.64 g/mol, XLogP of 2.43, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate is sourced from PubChem (CID 123849952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).