(2S)-N-(2-amino-2-oxoethyl)-3-methyl-2-(prop-2-enoylamino)butanamide

C10H17N3O3 — CID 21308394

IUPAC(2S)-N-(2-amino-2-oxoethyl)-3-methyl-2-(prop-2-enoylamino)butanamide
SMILESC=CC(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIInChI=1S/C10H17N3O3/c1-4-8(15)13-9(6(2)3)10(16)12-5-7(11)14/h4,6,9H,1,5H2,2-3H3,(H2,11,14)(H,12,16)(H,13,15)/t9-/m0/s1
InChIKeySIGCNYYVKSHGSK-VIFPVBQESA-N
MW227.26 g/mol
LogP-1.09
Rot. Bonds6

About (2S)-N-(2-amino-2-oxoethyl)-3-methyl-2-(prop-2-enoylamino)butanamide

(2S)-N-(2-amino-2-oxoethyl)-3-methyl-2-(prop-2-enoylamino)butanamide (PubChem CID 21308394) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2S)-N-(2-amino-2-oxoethyl)-3-methyl-2-(prop-2-enoylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-(2-amino-2-oxoethyl)-3-methyl-2-(prop-2-enoylamino)butanamide
PubChem CID21308394
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name(2S)-N-(2-amino-2-oxoethyl)-3-methyl-2-(prop-2-enoylamino)butanamide
SMILESC=CC(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIInChI=1S/C10H17N3O3/c1-4-8(15)13-9(6(2)3)10(16)12-5-7(11)14/h4,6,9H,1,5H2,2-3H3,(H2,11,14)(H,12,16)(H,13,15)/t9-/m0/s1
InChIKeySIGCNYYVKSHGSK-VIFPVBQESA-N
XLogP-1.09
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-N-(2-amino-2-oxoethyl)-3-methyl-2-(prop-2-enoylamino)butanamide?
The IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-3-methyl-2-(prop-2-enoylamino)butanamide (CID 21308394) is (2S)-N-(2-amino-2-oxoethyl)-3-methyl-2-(prop-2-enoylamino)butanamide.
What is the SMILES notation for (2S)-N-(2-amino-2-oxoethyl)-3-methyl-2-(prop-2-enoylamino)butanamide?
The canonical SMILES for (2S)-N-(2-amino-2-oxoethyl)-3-methyl-2-(prop-2-enoylamino)butanamide is C=CC(=O)N[C@H](C(=O)NCC(N)=O)C(C)C.
What is the InChIKey of (2S)-N-(2-amino-2-oxoethyl)-3-methyl-2-(prop-2-enoylamino)butanamide?
The InChIKey is SIGCNYYVKSHGSK-VIFPVBQESA-N. The full InChI is InChI=1S/C10H17N3O3/c1-4-8(15)13-9(6(2)3)10(16)12-5-7(11)14/h4,6,9H,1,5H2,2-3H3,(H2,11,14)(H,12,16)(H,13,15)/t9-/m0/s1.
What are the key properties of (2S)-N-(2-amino-2-oxoethyl)-3-methyl-2-(prop-2-enoylamino)butanamide?
(2S)-N-(2-amino-2-oxoethyl)-3-methyl-2-(prop-2-enoylamino)butanamide has a molecular weight of 227.26 g/mol, XLogP of -1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-amino-2-oxoethyl)-3-methyl-2-(prop-2-enoylamino)butanamide is sourced from PubChem (CID 21308394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).