(2S)-4-amino-2-(carbamoylamino)-4-oxobutanoate

C5H8N3O4- — CID 7319306

IUPAC(2S)-4-amino-2-(carbamoylamino)-4-oxobutanoate
SMILESNC(=O)C[C@H](NC(N)=O)C(=O)[O-]
InChIInChI=1S/C5H9N3O4/c6-3(9)1-2(4(10)11)8-5(7)12/h2H,1H2,(H2,6,9)(H,10,11)(H3,7,8,12)/p-1/t2-/m0/s1
InChIKeyPMPZMFJQCCSPGS-REOHCLBHSA-M
MW174.14 g/mol
LogP-3.35
Rot. Bonds4

About (2S)-4-amino-2-(carbamoylamino)-4-oxobutanoate

(2S)-4-amino-2-(carbamoylamino)-4-oxobutanoate (PubChem CID 7319306) has the molecular formula C5H8N3O4- and a molecular weight of 174.14 g/mol. Its IUPAC name is (2S)-4-amino-2-(carbamoylamino)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-amino-2-(carbamoylamino)-4-oxobutanoate
PubChem CID7319306
Molecular FormulaC5H8N3O4-
Molecular Weight174.14 g/mol
Exact Mass174.05
IUPAC Name(2S)-4-amino-2-(carbamoylamino)-4-oxobutanoate
SMILESNC(=O)C[C@H](NC(N)=O)C(=O)[O-]
InChIInChI=1S/C5H9N3O4/c6-3(9)1-2(4(10)11)8-5(7)12/h2H,1H2,(H2,6,9)(H,10,11)(H3,7,8,12)/p-1/t2-/m0/s1
InChIKeyPMPZMFJQCCSPGS-REOHCLBHSA-M
XLogP-3.35
TPSA138.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.14
LogP ≤ 5-3.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(carbamoylamino)butanedioate
CID 5460257
calcium 2-(carbamoylamino)butanedioate
CID 156759447
sodium 2-(carbamoylamino)-4-hydroxy-4-oxobutanoate
CID 155673077
zinc (2S)-2-(carbamoylamino)pentanedioate
CID 175394718
(2S)-2,6-bis(carbamoylamino)hexanoate
CID 2512810
(3R)-3-acetamido-4-oxopentanamide
CID 58664367
(2R)-2,4-diamino-4-oxobutanoate
CID 5460878
2-[(2-aminoacetyl)amino]butanedioate
CID 22257641
disodium;4-amino-2-[2-[2-(carboxylatomethylamino)ethylamino]ethylamino]-4-oxobutanoate
CID 159111471
2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid
CID 132518593
(2S)-2-azaniumyl-2-(carbamoylamino)acetate
CID 46173475
4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 43171450

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-(carbamoylamino)-4-oxobutanoate?
The IUPAC name of (2S)-4-amino-2-(carbamoylamino)-4-oxobutanoate (CID 7319306) is (2S)-4-amino-2-(carbamoylamino)-4-oxobutanoate.
What is the SMILES notation for (2S)-4-amino-2-(carbamoylamino)-4-oxobutanoate?
The canonical SMILES for (2S)-4-amino-2-(carbamoylamino)-4-oxobutanoate is NC(=O)C[C@H](NC(N)=O)C(=O)[O-].
What is the InChIKey of (2S)-4-amino-2-(carbamoylamino)-4-oxobutanoate?
The InChIKey is PMPZMFJQCCSPGS-REOHCLBHSA-M. The full InChI is InChI=1S/C5H9N3O4/c6-3(9)1-2(4(10)11)8-5(7)12/h2H,1H2,(H2,6,9)(H,10,11)(H3,7,8,12)/p-1/t2-/m0/s1.
What are the key properties of (2S)-4-amino-2-(carbamoylamino)-4-oxobutanoate?
(2S)-4-amino-2-(carbamoylamino)-4-oxobutanoate has a molecular weight of 174.14 g/mol, XLogP of -3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-(carbamoylamino)-4-oxobutanoate is sourced from PubChem (CID 7319306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).