(2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide

C12H24N4O3 — CID 126596000

IUPAC(2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide
SMILESCN[C@H](C(=O)N[C@H](C=O)CCCNC(N)=O)C(C)C
InChIInChI=1S/C12H24N4O3/c1-8(2)10(14-3)11(18)16-9(7-17)5-4-6-15-12(13)19/h7-10,14H,4-6H2,1-3H3,(H,16,18)(H3,13,15,19)/t9-,10-/m0/s1
InChIKeyZXMZBHNGSAVAQD-UWVGGRQHSA-N
MW272.35 g/mol
LogP-0.64
Rot. Bonds9

About (2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide

(2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 126596000) has the molecular formula C12H24N4O3 and a molecular weight of 272.35 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide
PubChem CID126596000
Molecular FormulaC12H24N4O3
Molecular Weight272.35 g/mol
Exact Mass272.18
IUPAC Name(2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide
SMILESCN[C@H](C(=O)N[C@H](C=O)CCCNC(N)=O)C(C)C
InChIInChI=1S/C12H24N4O3/c1-8(2)10(14-3)11(18)16-9(7-17)5-4-6-15-12(13)19/h7-10,14H,4-6H2,1-3H3,(H,16,18)(H3,13,15,19)/t9-,10-/m0/s1
InChIKeyZXMZBHNGSAVAQD-UWVGGRQHSA-N
XLogP-0.64
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-2,3-dimethylbutanamide
CID 157326480
[4-(methylamino)-5-oxopentyl]urea
CID 123241233
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide
CID 126714803
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane
CID 178057919
(2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide
CID 166767033
2-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]ethyl 2,2-dimethylpropanoate;2-methylpropane
CID 142543353
(2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 170206345
(2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide
CID 155400419
(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 154980071
(2S,3R)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-3-hydroxy-2-(methylamino)butanamide
CID 118940542
(2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide
CID 170038657
N-[6-[(1-amino-2-oxoethenyl)amino]-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide;ethane
CID 176533097

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide?
The IUPAC name of (2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 126596000) is (2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide.
What is the SMILES notation for (2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide?
The canonical SMILES for (2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide is CN[C@H](C(=O)N[C@H](C=O)CCCNC(N)=O)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide?
The InChIKey is ZXMZBHNGSAVAQD-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H24N4O3/c1-8(2)10(14-3)11(18)16-9(7-17)5-4-6-15-12(13)19/h7-10,14H,4-6H2,1-3H3,(H,16,18)(H3,13,15,19)/t9-,10-/m0/s1.
What are the key properties of (2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide?
(2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 272.35 g/mol, XLogP of -0.64, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 126596000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).