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

C21H32N3O6P — CID 15221210

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(1-phosphonobutylamino)pentanoyl]amino]propanoic acid
SMILESCCCC(N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)P(=O)(O)O
InChIInChI=1S/C21H32N3O6P/c1-4-7-19(31(28,29)30)23-17(10-13(2)3)20(25)24-18(21(26)27)11-14-12-22-16-9-6-5-8-15(14)16/h5-6,8-9,12-13,17-19,22-23H,4,7,10-11H2,1-3H3,(H,24,25)(H,26,27)(H2,28,29,30)/t17-,18-,19?/m0/s1
InChIKeyLGRFWMSHOJICKW-ADUPEVMXSA-N
MW453.48 g/mol
LogP2.59
Rot. Bonds12

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

(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(1-phosphonobutylamino)pentanoyl]amino]propanoic acid (PubChem CID 15221210) has the molecular formula C21H32N3O6P and a molecular weight of 453.48 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(1-phosphonobutylamino)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(1-phosphonobutylamino)pentanoyl]amino]propanoic acid
PubChem CID15221210
Molecular FormulaC21H32N3O6P
Molecular Weight453.48 g/mol
Exact Mass453.20
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(1-phosphonobutylamino)pentanoyl]amino]propanoic acid
SMILESCCCC(N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)P(=O)(O)O
InChIInChI=1S/C21H32N3O6P/c1-4-7-19(31(28,29)30)23-17(10-13(2)3)20(25)24-18(21(26)27)11-14-12-22-16-9-6-5-8-15(14)16/h5-6,8-9,12-13,17-19,22-23H,4,7,10-11H2,1-3H3,(H,24,25)(H,26,27)(H2,28,29,30)/t17-,18-,19?/m0/s1
InChIKeyLGRFWMSHOJICKW-ADUPEVMXSA-N
XLogP2.59
TPSA151.75 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 52.59
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-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid
CID 10346429
3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid
CID 18724266
(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
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164
(2S)-2-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175737197
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
[1-[(2-acetamido-4-methylpentanoyl)amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid
CID 20719115
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25232584
(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
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(1-phosphonobutylamino)pentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(1-phosphonobutylamino)pentanoyl]amino]propanoic acid (CID 15221210) is (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(1-phosphonobutylamino)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(1-phosphonobutylamino)pentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(1-phosphonobutylamino)pentanoyl]amino]propanoic acid is CCCC(N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)P(=O)(O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(1-phosphonobutylamino)pentanoyl]amino]propanoic acid?
The InChIKey is LGRFWMSHOJICKW-ADUPEVMXSA-N. The full InChI is InChI=1S/C21H32N3O6P/c1-4-7-19(31(28,29)30)23-17(10-13(2)3)20(25)24-18(21(26)27)11-14-12-22-16-9-6-5-8-15(14)16/h5-6,8-9,12-13,17-19,22-23H,4,7,10-11H2,1-3H3,(H,24,25)(H,26,27)(H2,28,29,30)/t17-,18-,19?/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(1-phosphonobutylamino)pentanoyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(1-phosphonobutylamino)pentanoyl]amino]propanoic acid has a molecular weight of 453.48 g/mol, XLogP of 2.59, 12 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-(1-phosphonobutylamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 15221210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).