(6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid

C22H38N4O9 — CID 21119320

IUPAC(6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid
SMILESCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCCC(N)C(=O)O)C(=O)N[C@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C22H38N4O9/c1-3-4-5-6-10-17(27)26-16(22(34)35)11-12-18(28)25-15(9-7-8-14(23)21(32)33)19(29)24-13(2)20(30)31/h13-16H,3-12,23H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)(H,32,33)(H,34,35)/t13-,14?,15+,16-/m1/s1
InChIKeyZRWBSKCFKHSDHD-HEWHGDCOSA-N
MW502.57 g/mol
LogP-0.04
Rot. Bonds19

About (6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid

(6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid (PubChem CID 21119320) has the molecular formula C22H38N4O9 and a molecular weight of 502.57 g/mol. Its IUPAC name is (6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid.

Molecular Properties

Compound Name(6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid
PubChem CID21119320
Molecular FormulaC22H38N4O9
Molecular Weight502.57 g/mol
Exact Mass502.26
IUPAC Name(6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid
SMILESCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCCC(N)C(=O)O)C(=O)N[C@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C22H38N4O9/c1-3-4-5-6-10-17(27)26-16(22(34)35)11-12-18(28)25-15(9-7-8-14(23)21(32)33)19(29)24-13(2)20(30)31/h13-16H,3-12,23H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)(H,32,33)(H,34,35)/t13-,14?,15+,16-/m1/s1
InChIKeyZRWBSKCFKHSDHD-HEWHGDCOSA-N
XLogP-0.04
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 5-0.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid
CID 11998372
(2R,6S)-2-amino-6-[[(4R)-4-[[(2R)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid
CID 71604314
(2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid
CID 6082085
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 44612560
(2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid
CID 87876051
(2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid
CID 89136791
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 53323362
5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2,6-diaminohexanoic acid
CID 174862072
bis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid
CID 175572052
2-amino-6-[[(4R)-4-carboxy-4-(dihexadecylamino)butanoyl]amino]heptanedioic acid
CID 51349881
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid?
The IUPAC name of (6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid (CID 21119320) is (6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid.
What is the SMILES notation for (6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid?
The canonical SMILES for (6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid is CCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCCC(N)C(=O)O)C(=O)N[C@H](C)C(=O)O)C(=O)O.
What is the InChIKey of (6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid?
The InChIKey is ZRWBSKCFKHSDHD-HEWHGDCOSA-N. The full InChI is InChI=1S/C22H38N4O9/c1-3-4-5-6-10-17(27)26-16(22(34)35)11-12-18(28)25-15(9-7-8-14(23)21(32)33)19(29)24-13(2)20(30)31/h13-16H,3-12,23H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)(H,32,33)(H,34,35)/t13-,14?,15+,16-/m1/s1.
What are the key properties of (6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid?
(6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid has a molecular weight of 502.57 g/mol, XLogP of -0.04, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid is sourced from PubChem (CID 21119320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).