(2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

C26H33N3O6 — CID 70269079

IUPAC(2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCN(CC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)C(=O)CCc1ccccc1
InChIInChI=1S/C26H33N3O6/c1-29(24(31)16-15-20-10-4-2-5-11-20)18-23(30)28-22(25(32)33)14-8-9-17-27-26(34)35-19-21-12-6-3-7-13-21/h2-7,10-13,22H,8-9,14-19H2,1H3,(H,27,34)(H,28,30)(H,32,33)/t22-/m0/s1
InChIKeyLPMIPMIHGCUGMV-QFIPXVFZSA-N
MW483.57 g/mol
LogP2.74
Rot. Bonds14

About (2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 70269079) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is (2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID70269079
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name(2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCN(CC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)C(=O)CCc1ccccc1
InChIInChI=1S/C26H33N3O6/c1-29(24(31)16-15-20-10-4-2-5-11-20)18-23(30)28-22(25(32)33)14-8-9-17-27-26(34)35-19-21-12-6-3-7-13-21/h2-7,10-13,22H,8-9,14-19H2,1H3,(H,27,34)(H,28,30)(H,32,33)/t22-/m0/s1
InChIKeyLPMIPMIHGCUGMV-QFIPXVFZSA-N
XLogP2.74
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 12901477
2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid
CID 166903633
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 54501952
(2S)-2-[[(2R)-3-(4-amino-3,5-dibromophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 11513270
(2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 10119867
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
(2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid
CID 45033062
(2S)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 110191533
(2R)-2-[[2-[carboxymethyl-(3-hydroxy-4-methoxybenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 10209266
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 70269079) is (2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is CN(CC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)C(=O)CCc1ccccc1.
What is the InChIKey of (2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is LPMIPMIHGCUGMV-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-29(24(31)16-15-20-10-4-2-5-11-20)18-23(30)28-22(25(32)33)14-8-9-17-27-26(34)35-19-21-12-6-3-7-13-21/h2-7,10-13,22H,8-9,14-19H2,1H3,(H,27,34)(H,28,30)(H,32,33)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 483.57 g/mol, XLogP of 2.74, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 70269079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).