(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid

C21H33N3O10 — CID 146551121

IUPAC(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
SMILESCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C21H33N3O10/c1-4-16(26)22-13(20(31)32)6-9-18(28)24-14(21(33)34)7-10-17(27)23-12(19(29)30)5-8-15(25)11(2)3/h11-14H,4-10H2,1-3H3,(H,22,26)(H,23,27)(H,24,28)(H,29,30)(H,31,32)(H,33,34)/t12-,13-,14-/m0/s1
InChIKeyCKRCJJMFLAFTSP-IHRRRGAJSA-N
MW487.51 g/mol
LogP-0.33
Rot. Bonds17

About (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid

(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid (PubChem CID 146551121) has the molecular formula C21H33N3O10 and a molecular weight of 487.51 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
PubChem CID146551121
Molecular FormulaC21H33N3O10
Molecular Weight487.51 g/mol
Exact Mass487.22
IUPAC Name(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
SMILESCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C21H33N3O10/c1-4-16(26)22-13(20(31)32)6-9-18(28)24-14(21(33)34)7-10-17(27)23-12(19(29)30)5-8-15(25)11(2)3/h11-14H,4-10H2,1-3H3,(H,22,26)(H,23,27)(H,24,28)(H,29,30)(H,31,32)(H,33,34)/t12-,13-,14-/m0/s1
InChIKeyCKRCJJMFLAFTSP-IHRRRGAJSA-N
XLogP-0.33
TPSA216.27 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 5-0.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 176591283
(2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 137425847
(2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 90455527
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 176616510
2-(propanoylamino)pentanedioic acid
CID 10436353
N-[1-[(2,8-dimethyl-3,7-dioxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-4-(ethylamino)-6-methyl-5-oxoheptanamide
CID 126587157
(2S)-2-(ethylamino)-6-methyl-5-oxoheptanoic acid
CID 167006530
(2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid
CID 147169147
N-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide
CID 137410427
2-(4-acetamidobutanoylamino)-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentanoic acid
CID 144904902
(2R)-2-(butanoylamino)pentanoic acid
CID 107562849
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid?
The IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid (CID 146551121) is (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid.
What is the SMILES notation for (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid?
The canonical SMILES for (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid is CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid?
The InChIKey is CKRCJJMFLAFTSP-IHRRRGAJSA-N. The full InChI is InChI=1S/C21H33N3O10/c1-4-16(26)22-13(20(31)32)6-9-18(28)24-14(21(33)34)7-10-17(27)23-12(19(29)30)5-8-15(25)11(2)3/h11-14H,4-10H2,1-3H3,(H,22,26)(H,23,27)(H,24,28)(H,29,30)(H,31,32)(H,33,34)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid?
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid has a molecular weight of 487.51 g/mol, XLogP of -0.33, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid is sourced from PubChem (CID 146551121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).