2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C23H33N5O7 — CID 18300649

IUPAC2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)CC(N)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H33N5O7/c1-12(2)7-15(24)20(31)27-18(10-29)22(33)28-19(11-30)21(32)26-17(23(34)35)8-13-9-25-16-6-4-3-5-14(13)16/h3-6,9,12,15,17-19,25,29-30H,7-8,10-11,24H2,1-2H3,(H,26,32)(H,27,31)(H,28,33)(H,34,35)
InChIKeyHGGYXVPXYSUFRY-UHFFFAOYSA-N
MW491.55 g/mol
LogP-1.39
Rot. Bonds13

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18300649) has the molecular formula C23H33N5O7 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID18300649
Molecular FormulaC23H33N5O7
Molecular Weight491.55 g/mol
Exact Mass491.24
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)CC(N)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H33N5O7/c1-12(2)7-15(24)20(31)27-18(10-29)22(33)28-19(11-30)21(32)26-17(23(34)35)8-13-9-25-16-6-4-3-5-14(13)16/h3-6,9,12,15,17-19,25,29-30H,7-8,10-11,24H2,1-2H3,(H,26,32)(H,27,31)(H,28,33)(H,34,35)
InChIKeyHGGYXVPXYSUFRY-UHFFFAOYSA-N
XLogP-1.39
TPSA206.87 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 5-1.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18222286
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164
(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 70616722
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18300675
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoic acid
CID 18301147
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 19948371
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18300709
2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18299057
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18301449
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18301436
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18231768
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 18301149

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18300649) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)CC(N)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is HGGYXVPXYSUFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O7/c1-12(2)7-15(24)20(31)27-18(10-29)22(33)28-19(11-30)21(32)26-17(23(34)35)8-13-9-25-16-6-4-3-5-14(13)16/h3-6,9,12,15,17-19,25,29-30H,7-8,10-11,24H2,1-2H3,(H,26,32)(H,27,31)(H,28,33)(H,34,35).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 491.55 g/mol, XLogP of -1.39, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18300649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).