(2S)-2-[(2-azaniumylacetyl)amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoate

C12H21N3O6 — CID 5289281

IUPAC(2S)-2-[(2-azaniumylacetyl)amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoate
SMILESC[C@@H](NC(=O)CCCC[C@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)O
InChIInChI=1S/C12H21N3O6/c1-7(11(18)19)14-9(16)5-3-2-4-8(12(20)21)15-10(17)6-13/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t7-,8+/m1/s1
InChIKeyZMQJQOKNTYQVHO-SFYZADRCSA-N
MW303.32 g/mol
LogP-3.39
Rot. Bonds10

About (2S)-2-[(2-azaniumylacetyl)amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoate

(2S)-2-[(2-azaniumylacetyl)amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoate (PubChem CID 5289281) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is (2S)-2-[(2-azaniumylacetyl)amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoate.

Molecular Properties

Compound Name(2S)-2-[(2-azaniumylacetyl)amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoate
PubChem CID5289281
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name(2S)-2-[(2-azaniumylacetyl)amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoate
SMILESC[C@@H](NC(=O)CCCC[C@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)O
InChIInChI=1S/C12H21N3O6/c1-7(11(18)19)14-9(16)5-3-2-4-8(12(20)21)15-10(17)6-13/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t7-,8+/m1/s1
InChIKeyZMQJQOKNTYQVHO-SFYZADRCSA-N
XLogP-3.39
TPSA163.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-3.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2-azaniumylacetyl)amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoate with MolForge

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Related Compounds

(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
2-[(2-aminoacetyl)amino]-7-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid
CID 23644490
2-(hexanoylamino)propanoic acid
CID 2828500
2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate
CID 140657755
2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate
CID 140657757
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
potassium (2S)-6-amino-2-(7-carboxyheptanoylamino)hexanoate
CID 118533382
5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 20586207
5-[[(1R)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 143725442
5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate
CID 20606586
(2S)-5-[[(2S)-6-azaniumyl-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-oxopentanoate
CID 134820170

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-azaniumylacetyl)amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoate?
The IUPAC name of (2S)-2-[(2-azaniumylacetyl)amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoate (CID 5289281) is (2S)-2-[(2-azaniumylacetyl)amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoate.
What is the SMILES notation for (2S)-2-[(2-azaniumylacetyl)amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoate?
The canonical SMILES for (2S)-2-[(2-azaniumylacetyl)amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoate is C[C@@H](NC(=O)CCCC[C@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-[(2-azaniumylacetyl)amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoate?
The InChIKey is ZMQJQOKNTYQVHO-SFYZADRCSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-7(11(18)19)14-9(16)5-3-2-4-8(12(20)21)15-10(17)6-13/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t7-,8+/m1/s1.
What are the key properties of (2S)-2-[(2-azaniumylacetyl)amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoate?
(2S)-2-[(2-azaniumylacetyl)amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoate has a molecular weight of 303.32 g/mol, XLogP of -3.39, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-azaniumylacetyl)amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoate is sourced from PubChem (CID 5289281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).