(3S)-4-[(2-hydroxyphenyl)methylamino]-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid

C30H36N4O6 — CID 45379628

IUPAC(3S)-4-[(2-hydroxyphenyl)methylamino]-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccccc1O)CC(=O)O
InChIInChI=1S/C30H36N4O6/c1-18(2)27(34-29(39)22-13-12-20-8-4-5-9-21(20)14-22)30(40)32-19(3)28(38)33-24(15-26(36)37)17-31-16-23-10-6-7-11-25(23)35/h4-14,18-19,24,27,31,35H,15-17H2,1-3H3,(H,32,40)(H,33,38)(H,34,39)(H,36,37)/t19-,24-,27-/m0/s1
InChIKeyAOPITLRPPVSGCD-SZJUTTIESA-N
MW548.64 g/mol
LogP2.55
Rot. Bonds13

About (3S)-4-[(2-hydroxyphenyl)methylamino]-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid

(3S)-4-[(2-hydroxyphenyl)methylamino]-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid (PubChem CID 45379628) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is (3S)-4-[(2-hydroxyphenyl)methylamino]-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[(2-hydroxyphenyl)methylamino]-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid
PubChem CID45379628
Molecular FormulaC30H36N4O6
Molecular Weight548.64 g/mol
Exact Mass548.26
IUPAC Name(3S)-4-[(2-hydroxyphenyl)methylamino]-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccccc1O)CC(=O)O
InChIInChI=1S/C30H36N4O6/c1-18(2)27(34-29(39)22-13-12-20-8-4-5-9-21(20)14-22)30(40)32-19(3)28(38)33-24(15-26(36)37)17-31-16-23-10-6-7-11-25(23)35/h4-14,18-19,24,27,31,35H,15-17H2,1-3H3,(H,32,40)(H,33,38)(H,34,39)(H,36,37)/t19-,24-,27-/m0/s1
InChIKeyAOPITLRPPVSGCD-SZJUTTIESA-N
XLogP2.55
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 52.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-hydroxyphenyl)methylamino]-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-[(2-hydroxyphenyl)methylamino]-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid (CID 45379628) is (3S)-4-[(2-hydroxyphenyl)methylamino]-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-[(2-hydroxyphenyl)methylamino]-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-[(2-hydroxyphenyl)methylamino]-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid is CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccccc1O)CC(=O)O.
What is the InChIKey of (3S)-4-[(2-hydroxyphenyl)methylamino]-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid?
The InChIKey is AOPITLRPPVSGCD-SZJUTTIESA-N. The full InChI is InChI=1S/C30H36N4O6/c1-18(2)27(34-29(39)22-13-12-20-8-4-5-9-21(20)14-22)30(40)32-19(3)28(38)33-24(15-26(36)37)17-31-16-23-10-6-7-11-25(23)35/h4-14,18-19,24,27,31,35H,15-17H2,1-3H3,(H,32,40)(H,33,38)(H,34,39)(H,36,37)/t19-,24-,27-/m0/s1.
What are the key properties of (3S)-4-[(2-hydroxyphenyl)methylamino]-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid?
(3S)-4-[(2-hydroxyphenyl)methylamino]-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid has a molecular weight of 548.64 g/mol, XLogP of 2.55, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2-hydroxyphenyl)methylamino]-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]butanoic acid is sourced from PubChem (CID 45379628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).