(2S)-2-[[(2S)-2-aminoheptanoyl]amino]-3-hydroxybutanoic acid

C11H22N2O4 — CID 118409733

IUPAC(2S)-2-[[(2S)-2-aminoheptanoyl]amino]-3-hydroxybutanoic acid
SMILESCCCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)O
InChIInChI=1S/C11H22N2O4/c1-3-4-5-6-8(12)10(15)13-9(7(2)14)11(16)17/h7-9,14H,3-6,12H2,1-2H3,(H,13,15)(H,16,17)/t7?,8-,9-/m0/s1
InChIKeyFYCDFWHBQGAJJE-NPPUSCPJSA-N
MW246.31 g/mol
LogP-0.16
Rot. Bonds8

About (2S)-2-[[(2S)-2-aminoheptanoyl]amino]-3-hydroxybutanoic acid

(2S)-2-[[(2S)-2-aminoheptanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 118409733) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-aminoheptanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-aminoheptanoyl]amino]-3-hydroxybutanoic acid
PubChem CID118409733
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name(2S)-2-[[(2S)-2-aminoheptanoyl]amino]-3-hydroxybutanoic acid
SMILESCCCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)O
InChIInChI=1S/C11H22N2O4/c1-3-4-5-6-8(12)10(15)13-9(7(2)14)11(16)17/h7-9,14H,3-6,12H2,1-2H3,(H,13,15)(H,16,17)/t7?,8-,9-/m0/s1
InChIKeyFYCDFWHBQGAJJE-NPPUSCPJSA-N
XLogP-0.16
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoic acid
CID 107144699
(2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid
CID 61173844
(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-methylpentanoic acid
CID 107144854
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18308973
2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid
CID 121291203
2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
CID 54955613
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 22650826
2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18302558
5-[[4-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304410
(2S)-2-[[(2R,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoic acid
CID 10588397
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 18483490
(2S)-2-(2-aminohexanoylamino)propanoic acid
CID 51063258

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-aminoheptanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-aminoheptanoyl]amino]-3-hydroxybutanoic acid (CID 118409733) is (2S)-2-[[(2S)-2-aminoheptanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-aminoheptanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-aminoheptanoyl]amino]-3-hydroxybutanoic acid is CCCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)O.
What is the InChIKey of (2S)-2-[[(2S)-2-aminoheptanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is FYCDFWHBQGAJJE-NPPUSCPJSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-3-4-5-6-8(12)10(15)13-9(7(2)14)11(16)17/h7-9,14H,3-6,12H2,1-2H3,(H,13,15)(H,16,17)/t7?,8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-aminoheptanoyl]amino]-3-hydroxybutanoic acid?
(2S)-2-[[(2S)-2-aminoheptanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 246.31 g/mol, XLogP of -0.16, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-aminoheptanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 118409733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).