2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid

C10H15N3O3 — CID 108834366

IUPAC2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid
SMILESCCC(C)NC(=O)/C(C#N)=C\NCC(=O)O
InChIInChI=1S/C10H15N3O3/c1-3-7(2)13-10(16)8(4-11)5-12-6-9(14)15/h5,7,12H,3,6H2,1-2H3,(H,13,16)(H,14,15)/b8-5-
InChIKeyABCQJZFCOPUFNB-YVMONPNESA-N
MW225.25 g/mol
LogP-0.02
Rot. Bonds6

About 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid

2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid (PubChem CID 108834366) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid
PubChem CID108834366
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid
SMILESCCC(C)NC(=O)/C(C#N)=C\NCC(=O)O
InChIInChI=1S/C10H15N3O3/c1-3-7(2)13-10(16)8(4-11)5-12-6-9(14)15/h5,7,12H,3,6H2,1-2H3,(H,13,16)(H,14,15)/b8-5-
InChIKeyABCQJZFCOPUFNB-YVMONPNESA-N
XLogP-0.02
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-N-butan-2-yl-2-cyano-3-(methylamino)prop-2-enamide
CID 108834487
(Z)-N-butan-2-yl-3-(tert-butylamino)-2-cyanoprop-2-enamide
CID 108834349
(Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide
CID 108834447
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108834370
tert-butyl N-[2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108834658
2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid
CID 108837710
(Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide
CID 108834620
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid
CID 108834373
3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108834291
(Z)-N-butan-2-yl-2-cyano-3-(dipropylamino)prop-2-enamide
CID 108834513
(Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108834314
(Z)-N-butan-2-yl-2-cyano-3-[(2-methylcyclohexyl)amino]prop-2-enamide
CID 108834476

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid (CID 108834366) is 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid is CCC(C)NC(=O)/C(C#N)=C\NCC(=O)O.
What is the InChIKey of 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid?
The InChIKey is ABCQJZFCOPUFNB-YVMONPNESA-N. The full InChI is InChI=1S/C10H15N3O3/c1-3-7(2)13-10(16)8(4-11)5-12-6-9(14)15/h5,7,12H,3,6H2,1-2H3,(H,13,16)(H,14,15)/b8-5-.
What are the key properties of 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid?
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid has a molecular weight of 225.25 g/mol, XLogP of -0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid is sourced from PubChem (CID 108834366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).