(2R,6S)-2-amino-6-(carboxyamino)-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid

C11H19N3O7 — CID 123132934

IUPAC(2R,6S)-2-amino-6-(carboxyamino)-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid
SMILESC[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(=O)O)NC(=O)O)C(=O)O
InChIInChI=1S/C11H19N3O7/c1-5(9(16)17)13-8(15)7(14-11(20)21)4-2-3-6(12)10(18)19/h5-7,14H,2-4,12H2,1H3,(H,13,15)(H,16,17)(H,18,19)(H,20,21)/t5-,6-,7+/m1/s1
InChIKeyHUCJTZSCCQLPOD-QYNIQEEDSA-N
MW305.29 g/mol
LogP-1.21
Rot. Bonds9

About (2R,6S)-2-amino-6-(carboxyamino)-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid

(2R,6S)-2-amino-6-(carboxyamino)-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid (PubChem CID 123132934) has the molecular formula C11H19N3O7 and a molecular weight of 305.29 g/mol. Its IUPAC name is (2R,6S)-2-amino-6-(carboxyamino)-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid.

Molecular Properties

Compound Name(2R,6S)-2-amino-6-(carboxyamino)-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid
PubChem CID123132934
Molecular FormulaC11H19N3O7
Molecular Weight305.29 g/mol
Exact Mass305.12
IUPAC Name(2R,6S)-2-amino-6-(carboxyamino)-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid
SMILESC[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(=O)O)NC(=O)O)C(=O)O
InChIInChI=1S/C11H19N3O7/c1-5(9(16)17)13-8(15)7(14-11(20)21)4-2-3-6(12)10(18)19/h5-7,14H,2-4,12H2,1H3,(H,13,15)(H,16,17)(H,18,19)(H,20,21)/t5-,6-,7+/m1/s1
InChIKeyHUCJTZSCCQLPOD-QYNIQEEDSA-N
XLogP-1.21
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.29
LogP ≤ 5-1.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-amino-6-(carboxyamino)-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid?
The IUPAC name of (2R,6S)-2-amino-6-(carboxyamino)-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid (CID 123132934) is (2R,6S)-2-amino-6-(carboxyamino)-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid.
What is the SMILES notation for (2R,6S)-2-amino-6-(carboxyamino)-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid?
The canonical SMILES for (2R,6S)-2-amino-6-(carboxyamino)-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid is C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(=O)O)NC(=O)O)C(=O)O.
What is the InChIKey of (2R,6S)-2-amino-6-(carboxyamino)-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid?
The InChIKey is HUCJTZSCCQLPOD-QYNIQEEDSA-N. The full InChI is InChI=1S/C11H19N3O7/c1-5(9(16)17)13-8(15)7(14-11(20)21)4-2-3-6(12)10(18)19/h5-7,14H,2-4,12H2,1H3,(H,13,15)(H,16,17)(H,18,19)(H,20,21)/t5-,6-,7+/m1/s1.
What are the key properties of (2R,6S)-2-amino-6-(carboxyamino)-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid?
(2R,6S)-2-amino-6-(carboxyamino)-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid has a molecular weight of 305.29 g/mol, XLogP of -1.21, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-amino-6-(carboxyamino)-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid is sourced from PubChem (CID 123132934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).