2-[butan-2-yl-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]acetic acid

C12H23N3O4S — CID 60828070

IUPAC2-[butan-2-yl-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)C(CCSC)NC(N)=O
InChIInChI=1S/C12H23N3O4S/c1-4-8(2)15(7-10(16)17)11(18)9(5-6-20-3)14-12(13)19/h8-9H,4-7H2,1-3H3,(H,16,17)(H3,13,14,19)
InChIKeyWQNLDSAJULGNNP-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.49
Rot. Bonds9

About 2-[butan-2-yl-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]acetic acid

2-[butan-2-yl-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]acetic acid (PubChem CID 60828070) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[butan-2-yl-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]acetic acid
PubChem CID60828070
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Name2-[butan-2-yl-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)C(CCSC)NC(N)=O
InChIInChI=1S/C12H23N3O4S/c1-4-8(2)15(7-10(16)17)11(18)9(5-6-20-3)14-12(13)19/h8-9H,4-7H2,1-3H3,(H,16,17)(H3,13,14,19)
InChIKeyWQNLDSAJULGNNP-UHFFFAOYSA-N
XLogP0.49
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[butan-2-yl-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61197578
2-(carbamoylamino)-N-(2-hydroxyethyl)-4-methylsulfanyl-N-prop-2-enylbutanamide
CID 115775499
2-(carbamoylamino)-N-[(2R)-1-hydroxypropan-2-yl]-4-methylsulfanylbutanamide
CID 79027563
2-(carbamoylamino)-N-(3-hydroxypentyl)-4-methylsulfanylbutanamide
CID 115703675
5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 82683429
2-[(2-amino-3-methylbutanoyl)-butan-2-ylamino]acetic acid
CID 61161299
2-[butan-2-yl-[3-(ethylamino)-2-methylpropanoyl]amino]acetic acid
CID 62838561
(2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 61151608
2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid
CID 43521348
5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid
CID 104682784
(2R)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906157
(2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 61153726

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]acetic acid (CID 60828070) is 2-[butan-2-yl-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)C(CCSC)NC(N)=O.
What is the InChIKey of 2-[butan-2-yl-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]acetic acid?
The InChIKey is WQNLDSAJULGNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-4-8(2)15(7-10(16)17)11(18)9(5-6-20-3)14-12(13)19/h8-9H,4-7H2,1-3H3,(H,16,17)(H3,13,14,19).
What are the key properties of 2-[butan-2-yl-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]acetic acid?
2-[butan-2-yl-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]acetic acid has a molecular weight of 305.40 g/mol, XLogP of 0.49, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]acetic acid is sourced from PubChem (CID 60828070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).