3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid

C24H30N4O6 — CID 121329551

IUPAC3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C24H30N4O6/c29-21(30)14-16-26-23(32)25-15-8-7-13-20(22(31)27-19-11-5-2-6-12-19)28-24(33)34-17-18-9-3-1-4-10-18/h1-6,9-12,20H,7-8,13-17H2,(H,27,31)(H,28,33)(H,29,30)(H2,25,26,32)/t20-/m0/s1
InChIKeyIOXVOUAZGAUEJN-FQEVSTJZSA-N
MW470.53 g/mol
LogP2.86
Rot. Bonds13

About 3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid

3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid (PubChem CID 121329551) has the molecular formula C24H30N4O6 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid
PubChem CID121329551
Molecular FormulaC24H30N4O6
Molecular Weight470.53 g/mol
Exact Mass470.22
IUPAC Name3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C24H30N4O6/c29-21(30)14-16-26-23(32)25-15-8-7-13-20(22(31)27-19-11-5-2-6-12-19)28-24(33)34-17-18-9-3-1-4-10-18/h1-6,9-12,20H,7-8,13-17H2,(H,27,31)(H,28,33)(H,29,30)(H2,25,26,32)/t20-/m0/s1
InChIKeyIOXVOUAZGAUEJN-FQEVSTJZSA-N
XLogP2.86
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
CID 90665505
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 70792386
benzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 87207025
benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 101243996
5-[[6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-2,2,4,4-tetramethyl-5-sulfanylidenepentanoic acid
CID 144755210
benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 126615842
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054

Frequently Asked Questions

What is the IUPAC name of 3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid (CID 121329551) is 3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of 3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid?
The InChIKey is IOXVOUAZGAUEJN-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30N4O6/c29-21(30)14-16-26-23(32)25-15-8-7-13-20(22(31)27-19-11-5-2-6-12-19)28-24(33)34-17-18-9-3-1-4-10-18/h1-6,9-12,20H,7-8,13-17H2,(H,27,31)(H,28,33)(H,29,30)(H2,25,26,32)/t20-/m0/s1.
What are the key properties of 3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid?
3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid has a molecular weight of 470.53 g/mol, XLogP of 2.86, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 121329551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).