(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid

C12H23N3O6 — CID 87413291

IUPAC(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid
SMILESCC[C@H](NCC[C@H](NCC[C@H](N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H23N3O6/c1-2-8(11(18)19)14-6-4-9(12(20)21)15-5-3-7(13)10(16)17/h7-9,14-15H,2-6,13H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1
InChIKeyVVAGWLQCVWXFTP-CIUDSAMLSA-N
MW305.33 g/mol
LogP-1.33
Rot. Bonds12

About (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid

(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid (PubChem CID 87413291) has the molecular formula C12H23N3O6 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid
PubChem CID87413291
Molecular FormulaC12H23N3O6
Molecular Weight305.33 g/mol
Exact Mass305.16
IUPAC Name(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid
SMILESCC[C@H](NCC[C@H](NCC[C@H](N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H23N3O6/c1-2-8(11(18)19)14-6-4-9(12(20)21)15-5-3-7(13)10(16)17/h7-9,14-15H,2-6,13H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1
InChIKeyVVAGWLQCVWXFTP-CIUDSAMLSA-N
XLogP-1.33
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.33
LogP ≤ 5-1.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-amino-5-[[(1R)-1-carboxypropyl]amino]-5-oxopentanoic acid
CID 129361384
(2R)-2-amino-4-(ethylamino)butanoic acid
CID 44891253
(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-2-methoxyethyl]-methylamino]propyl]amino]butanoic acid
CID 163757509
2-amino-4-(aminomethylamino)butanoic acid
CID 58794826
2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]butanoic acid
CID 21026805
(2S)-1-[3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid
CID 72941547
2-aminoacetic acid;2-amino-3-hydroxypropanoic acid;4-hydroxy-2-(propylamino)butanoic acid
CID 174818632
(2S)-4-amino-2-(ethylamino)butanoic acid
CID 89433986
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
(2R)-2-amino(311C)pentanoic acid
CID 55291456
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
2-[(2-methoxy-2-oxoethyl)amino]butanoic acid
CID 64667124

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid (CID 87413291) is (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid is CC[C@H](NCC[C@H](NCC[C@H](N)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid?
The InChIKey is VVAGWLQCVWXFTP-CIUDSAMLSA-N. The full InChI is InChI=1S/C12H23N3O6/c1-2-8(11(18)19)14-6-4-9(12(20)21)15-5-3-7(13)10(16)17/h7-9,14-15H,2-6,13H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid?
(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid has a molecular weight of 305.33 g/mol, XLogP of -1.33, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid is sourced from PubChem (CID 87413291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).