(2S)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]pent-4-ynoic acid

C9H12N2O5 — CID 129381095

IUPAC(2S)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]pent-4-ynoic acid
SMILESC#CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O
InChIInChI=1S/C9H12N2O5/c1-2-3-6(9(15)16)11-8(14)5(10)4-7(12)13/h1,5-6H,3-4,10H2,(H,11,14)(H,12,13)(H,15,16)/t5-,6+/m1/s1
InChIKeyWIHFMPVINVRCJZ-RITPCOANSA-N
MW228.20 g/mol
LogP-1.62
Rot. Bonds6

About (2S)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]pent-4-ynoic acid

(2S)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]pent-4-ynoic acid (PubChem CID 129381095) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]pent-4-ynoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]pent-4-ynoic acid
PubChem CID129381095
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name(2S)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]pent-4-ynoic acid
SMILESC#CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O
InChIInChI=1S/C9H12N2O5/c1-2-3-6(9(15)16)11-8(14)5(10)4-7(12)13/h1,5-6H,3-4,10H2,(H,11,14)(H,12,13)(H,15,16)/t5-,6+/m1/s1
InChIKeyWIHFMPVINVRCJZ-RITPCOANSA-N
XLogP-1.62
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-3-carboxypropanoyl)amino]pent-4-ynoic acid;hydrochloride
CID 139211089
2-[[(2R)-2-aminopentanoyl]amino]pent-4-ynoic acid
CID 107570339
(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
CID 87433801
(3S)-3-amino-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 22823992
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175785788
3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
CID 64895943
2-(carbamoylamino)pent-4-ynoic acid
CID 56660957
(3S)-3-amino-4-[[(1S)-3-amino-1-carboxypropyl]amino]-4-oxobutanoic acid
CID 175825996
3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 88506770
(2R)-5-amino-2-(2-aminopent-4-ynoylamino)-5-oxopentanoic acid
CID 107830312
3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid
CID 64895666
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 25002196

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]pent-4-ynoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]pent-4-ynoic acid (CID 129381095) is (2S)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]pent-4-ynoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]pent-4-ynoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]pent-4-ynoic acid is C#CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]pent-4-ynoic acid?
The InChIKey is WIHFMPVINVRCJZ-RITPCOANSA-N. The full InChI is InChI=1S/C9H12N2O5/c1-2-3-6(9(15)16)11-8(14)5(10)4-7(12)13/h1,5-6H,3-4,10H2,(H,11,14)(H,12,13)(H,15,16)/t5-,6+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]pent-4-ynoic acid?
(2S)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]pent-4-ynoic acid has a molecular weight of 228.20 g/mol, XLogP of -1.62, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]pent-4-ynoic acid is sourced from PubChem (CID 129381095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).