(2S)-2-amino-N-(3-amino-3-oxoprop-1-en-2-yl)-N-[(2S)-2-aminopropanoyl]propanamide

C9H16N4O3 — CID 87092008

IUPAC(2S)-2-amino-N-(3-amino-3-oxoprop-1-en-2-yl)-N-[(2S)-2-aminopropanoyl]propanamide
SMILESC=C(C(N)=O)N(C(=O)[C@H](C)N)C(=O)[C@H](C)N
InChIInChI=1S/C9H16N4O3/c1-4(10)8(15)13(6(3)7(12)14)9(16)5(2)11/h4-5H,3,10-11H2,1-2H3,(H2,12,14)/t4-,5-/m0/s1
InChIKeyKPOJVMMBBMRMGB-WHFBIAKZSA-N
MW228.25 g/mol
LogP-1.97
Rot. Bonds4

About (2S)-2-amino-N-(3-amino-3-oxoprop-1-en-2-yl)-N-[(2S)-2-aminopropanoyl]propanamide

(2S)-2-amino-N-(3-amino-3-oxoprop-1-en-2-yl)-N-[(2S)-2-aminopropanoyl]propanamide (PubChem CID 87092008) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-amino-3-oxoprop-1-en-2-yl)-N-[(2S)-2-aminopropanoyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-amino-3-oxoprop-1-en-2-yl)-N-[(2S)-2-aminopropanoyl]propanamide
PubChem CID87092008
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name(2S)-2-amino-N-(3-amino-3-oxoprop-1-en-2-yl)-N-[(2S)-2-aminopropanoyl]propanamide
SMILESC=C(C(N)=O)N(C(=O)[C@H](C)N)C(=O)[C@H](C)N
InChIInChI=1S/C9H16N4O3/c1-4(10)8(15)13(6(3)7(12)14)9(16)5(2)11/h4-5H,3,10-11H2,1-2H3,(H2,12,14)/t4-,5-/m0/s1
InChIKeyKPOJVMMBBMRMGB-WHFBIAKZSA-N
XLogP-1.97
TPSA132.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-amino-3-oxoprop-1-en-2-yl)-N-[(2S)-2-aminopropanoyl]propanamide?
The IUPAC name of (2S)-2-amino-N-(3-amino-3-oxoprop-1-en-2-yl)-N-[(2S)-2-aminopropanoyl]propanamide (CID 87092008) is (2S)-2-amino-N-(3-amino-3-oxoprop-1-en-2-yl)-N-[(2S)-2-aminopropanoyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-amino-3-oxoprop-1-en-2-yl)-N-[(2S)-2-aminopropanoyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-(3-amino-3-oxoprop-1-en-2-yl)-N-[(2S)-2-aminopropanoyl]propanamide is C=C(C(N)=O)N(C(=O)[C@H](C)N)C(=O)[C@H](C)N.
What is the InChIKey of (2S)-2-amino-N-(3-amino-3-oxoprop-1-en-2-yl)-N-[(2S)-2-aminopropanoyl]propanamide?
The InChIKey is KPOJVMMBBMRMGB-WHFBIAKZSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-4(10)8(15)13(6(3)7(12)14)9(16)5(2)11/h4-5H,3,10-11H2,1-2H3,(H2,12,14)/t4-,5-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-amino-3-oxoprop-1-en-2-yl)-N-[(2S)-2-aminopropanoyl]propanamide?
(2S)-2-amino-N-(3-amino-3-oxoprop-1-en-2-yl)-N-[(2S)-2-aminopropanoyl]propanamide has a molecular weight of 228.25 g/mol, XLogP of -1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-amino-3-oxoprop-1-en-2-yl)-N-[(2S)-2-aminopropanoyl]propanamide is sourced from PubChem (CID 87092008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).