(2S)-2-[[(2S)-2-aminopropanoyl]amino]pent-4-ynoic acid

C8H12N2O3 — CID 44294097

IUPAC(2S)-2-[[(2S)-2-aminopropanoyl]amino]pent-4-ynoic acid
SMILESC[C@@H](C(=O)N[C@@H](CC#C)C(=O)O)N
InChIInChI=1S/C8H12N2O3/c1-3-4-6(8(12)13)10-7(11)5(2)9/h1,5-6H,4,9H2,2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
InChIKeyBRVZEPQUDVDTNC-WDSKDSINSA-N
MW184.19 g/mol
LogP-3.00
Rot. Bonds4

About (2S)-2-[[(2S)-2-aminopropanoyl]amino]pent-4-ynoic acid

(2S)-2-[[(2S)-2-aminopropanoyl]amino]pent-4-ynoic acid (PubChem CID 44294097) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-aminopropanoyl]amino]pent-4-ynoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]pent-4-ynoic acid
PubChem CID44294097
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]pent-4-ynoic acid
SMILESC[C@@H](C(=O)N[C@@H](CC#C)C(=O)O)N
InChIInChI=1S/C8H12N2O3/c1-3-4-6(8(12)13)10-7(11)5(2)9/h1,5-6H,4,9H2,2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
InChIKeyBRVZEPQUDVDTNC-WDSKDSINSA-N
XLogP-3.00
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity253

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-3.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ala-Val
CID 96799
L-Alanyl-L-alanine
CID 5484352
D-Alanyl-D-Alanine
CID 5460362
Glycyl-L-valine
CID 2724807
Ala-Gly
CID 6998029
L-Valyl-L-valine
CID 107475
Glycylvaline
CID 97417
Ala-Ala-Ala
CID 5478845
N-Glycylalanine
CID 98153
DL-Alanyl-DL-alanine
CID 601
Glycyl-L-alanine
CID 1551643
Alanylnorvaline
CID 96822

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]pent-4-ynoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]pent-4-ynoic acid (CID 44294097) is (2S)-2-[[(2S)-2-aminopropanoyl]amino]pent-4-ynoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-aminopropanoyl]amino]pent-4-ynoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-aminopropanoyl]amino]pent-4-ynoic acid is C[C@@H](C(=O)N[C@@H](CC#C)C(=O)O)N.
What is the InChIKey of (2S)-2-[[(2S)-2-aminopropanoyl]amino]pent-4-ynoic acid?
The InChIKey is BRVZEPQUDVDTNC-WDSKDSINSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-3-4-6(8(12)13)10-7(11)5(2)9/h1,5-6H,4,9H2,2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-aminopropanoyl]amino]pent-4-ynoic acid?
(2S)-2-[[(2S)-2-aminopropanoyl]amino]pent-4-ynoic acid has a molecular weight of 184.19 g/mol, XLogP of -3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-aminopropanoyl]amino]pent-4-ynoic acid is sourced from PubChem (CID 44294097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).