[(2S)-2-[[1-(carboxyamino)-4-[(3-methyl-1-oxobutan-2-yl)amino]butyl]amino]-3-methylbutanoyl]carbamic acid

C16H30N4O6 — CID 87388304

IUPAC[(2S)-2-[[1-(carboxyamino)-4-[(3-methyl-1-oxobutan-2-yl)amino]butyl]amino]-3-methylbutanoyl]carbamic acid
SMILESCC(C)C(C=O)NCCCC(NC(=O)O)N[C@H](C(=O)NC(=O)O)C(C)C
InChIInChI=1S/C16H30N4O6/c1-9(2)11(8-21)17-7-5-6-12(19-15(23)24)18-13(10(3)4)14(22)20-16(25)26/h8-13,17-19H,5-7H2,1-4H3,(H,20,22)(H,23,24)(H,25,26)/t11?,12?,13-/m0/s1
InChIKeyWBVQGSXXEBTAHB-BPCQOVAHSA-N
MW374.44 g/mol
LogP0.58
Rot. Bonds12

About [(2S)-2-[[1-(carboxyamino)-4-[(3-methyl-1-oxobutan-2-yl)amino]butyl]amino]-3-methylbutanoyl]carbamic acid

[(2S)-2-[[1-(carboxyamino)-4-[(3-methyl-1-oxobutan-2-yl)amino]butyl]amino]-3-methylbutanoyl]carbamic acid (PubChem CID 87388304) has the molecular formula C16H30N4O6 and a molecular weight of 374.44 g/mol. Its IUPAC name is [(2S)-2-[[1-(carboxyamino)-4-[(3-methyl-1-oxobutan-2-yl)amino]butyl]amino]-3-methylbutanoyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-[[1-(carboxyamino)-4-[(3-methyl-1-oxobutan-2-yl)amino]butyl]amino]-3-methylbutanoyl]carbamic acid
PubChem CID87388304
Molecular FormulaC16H30N4O6
Molecular Weight374.44 g/mol
Exact Mass374.22
IUPAC Name[(2S)-2-[[1-(carboxyamino)-4-[(3-methyl-1-oxobutan-2-yl)amino]butyl]amino]-3-methylbutanoyl]carbamic acid
SMILESCC(C)C(C=O)NCCCC(NC(=O)O)N[C@H](C(=O)NC(=O)O)C(C)C
InChIInChI=1S/C16H30N4O6/c1-9(2)11(8-21)17-7-5-6-12(19-15(23)24)18-13(10(3)4)14(22)20-16(25)26/h8-13,17-19H,5-7H2,1-4H3,(H,20,22)(H,23,24)(H,25,26)/t11?,12?,13-/m0/s1
InChIKeyWBVQGSXXEBTAHB-BPCQOVAHSA-N
XLogP0.58
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 50.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]pentyl]carbamic acid
CID 87388907
[(2S)-2-[[1-(carboxyamino)-4-(1-oxopropan-2-ylamino)butyl]amino]propanoyl]carbamic acid
CID 87388623
[(2S)-2-[[1-(carboxyamino)-16-(1-oxopropan-2-ylamino)hexadecyl]amino]propanoyl]carbamic acid
CID 87389038
[(2S)-2-[[1-(carboxyamino)-6-(1-oxopropan-2-ylamino)hexyl]amino]propanoyl]carbamic acid
CID 87388641
[(2S)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 87504341
[(2S)-2-[[1-(carboxyamino)-16-[(1-oxo-3-phenylpropan-2-yl)amino]hexadecyl]amino]-3-phenylpropanoyl]carbamic acid
CID 87388792
(3-methyl-1-oxopentan-2-yl)carbamic acid
CID 22368838
(2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 126596000
(2R)-2,5-diamino-N-[(2R)-3-methyl-1-oxobutan-2-yl]pentanamide
CID 57179994
5-(ethylamino)pentan-2-ylcarbamic acid
CID 87840492
(2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 155014082
[5-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]carbamic acid
CID 87552764

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[1-(carboxyamino)-4-[(3-methyl-1-oxobutan-2-yl)amino]butyl]amino]-3-methylbutanoyl]carbamic acid?
The IUPAC name of [(2S)-2-[[1-(carboxyamino)-4-[(3-methyl-1-oxobutan-2-yl)amino]butyl]amino]-3-methylbutanoyl]carbamic acid (CID 87388304) is [(2S)-2-[[1-(carboxyamino)-4-[(3-methyl-1-oxobutan-2-yl)amino]butyl]amino]-3-methylbutanoyl]carbamic acid.
What is the SMILES notation for [(2S)-2-[[1-(carboxyamino)-4-[(3-methyl-1-oxobutan-2-yl)amino]butyl]amino]-3-methylbutanoyl]carbamic acid?
The canonical SMILES for [(2S)-2-[[1-(carboxyamino)-4-[(3-methyl-1-oxobutan-2-yl)amino]butyl]amino]-3-methylbutanoyl]carbamic acid is CC(C)C(C=O)NCCCC(NC(=O)O)N[C@H](C(=O)NC(=O)O)C(C)C.
What is the InChIKey of [(2S)-2-[[1-(carboxyamino)-4-[(3-methyl-1-oxobutan-2-yl)amino]butyl]amino]-3-methylbutanoyl]carbamic acid?
The InChIKey is WBVQGSXXEBTAHB-BPCQOVAHSA-N. The full InChI is InChI=1S/C16H30N4O6/c1-9(2)11(8-21)17-7-5-6-12(19-15(23)24)18-13(10(3)4)14(22)20-16(25)26/h8-13,17-19H,5-7H2,1-4H3,(H,20,22)(H,23,24)(H,25,26)/t11?,12?,13-/m0/s1.
What are the key properties of [(2S)-2-[[1-(carboxyamino)-4-[(3-methyl-1-oxobutan-2-yl)amino]butyl]amino]-3-methylbutanoyl]carbamic acid?
[(2S)-2-[[1-(carboxyamino)-4-[(3-methyl-1-oxobutan-2-yl)amino]butyl]amino]-3-methylbutanoyl]carbamic acid has a molecular weight of 374.44 g/mol, XLogP of 0.58, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[1-(carboxyamino)-4-[(3-methyl-1-oxobutan-2-yl)amino]butyl]amino]-3-methylbutanoyl]carbamic acid is sourced from PubChem (CID 87388304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).