(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid

C26H34N3O6P — CID 10346429

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(CCc1ccccc1)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C26H34N3O6P/c1-17(2)14-22(28-24(36(33,34)35)13-12-18-8-4-3-5-9-18)25(30)29-23(26(31)32)15-19-16-27-21-11-7-6-10-20(19)21/h3-11,16-17,22-24,27-28H,12-15H2,1-2H3,(H,29,30)(H,31,32)(H2,33,34,35)/t22-,23-,24?/m0/s1
InChIKeyBGHPOLZHWXBMGO-NTZARQNWSA-N
MW515.55 g/mol
LogP3.42
Rot. Bonds13

About (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid (PubChem CID 10346429) has the molecular formula C26H34N3O6P and a molecular weight of 515.55 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid
PubChem CID10346429
Molecular FormulaC26H34N3O6P
Molecular Weight515.55 g/mol
Exact Mass515.22
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(CCc1ccccc1)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C26H34N3O6P/c1-17(2)14-22(28-24(36(33,34)35)13-12-18-8-4-3-5-9-18)25(30)29-23(26(31)32)15-19-16-27-21-11-7-6-10-20(19)21/h3-11,16-17,22-24,27-28H,12-15H2,1-2H3,(H,29,30)(H,31,32)(H2,33,34,35)/t22-,23-,24?/m0/s1
InChIKeyBGHPOLZHWXBMGO-NTZARQNWSA-N
XLogP3.42
TPSA151.75 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 53.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(1-phosphonobutylamino)pentanoyl]amino]propanoic acid
CID 15221210
benzyl (2S)-2-[[(2S)-2-[[1-bis(phenylmethoxy)phosphoryl-3-phenylpropyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 18658486
3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid
CID 18724266
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18236820
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175717213
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 25167895
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25232584
[1-[(2-acetamido-4-methylpentanoyl)amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid
CID 20719115
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71390931
(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 70616722

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid (CID 10346429) is (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid is CC(C)C[C@H](NC(CCc1ccccc1)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid?
The InChIKey is BGHPOLZHWXBMGO-NTZARQNWSA-N. The full InChI is InChI=1S/C26H34N3O6P/c1-17(2)14-22(28-24(36(33,34)35)13-12-18-8-4-3-5-9-18)25(30)29-23(26(31)32)15-19-16-27-21-11-7-6-10-20(19)21/h3-11,16-17,22-24,27-28H,12-15H2,1-2H3,(H,29,30)(H,31,32)(H2,33,34,35)/t22-,23-,24?/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid has a molecular weight of 515.55 g/mol, XLogP of 3.42, 13 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 10346429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).