(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid

C13H26N2O3 — CID 54955257

IUPAC(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
SMILESCCC(C)C(C)NC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C13H26N2O3/c1-6-8(3)10(5)14-13(18)15-11(12(16)17)9(4)7-2/h8-11H,6-7H2,1-5H3,(H,16,17)(H2,14,15,18)/t8?,9-,10?,11-/m0/s1
InChIKeyQNCAVMFZZGBEEN-YIYTYNFBSA-N
MW258.36 g/mol
LogP2.22
Rot. Bonds7

About (2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid

(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid (PubChem CID 54955257) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
PubChem CID54955257
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
SMILESCCC(C)C(C)NC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C13H26N2O3/c1-6-8(3)10(5)14-13(18)15-11(12(16)17)9(4)7-2/h8-11H,6-7H2,1-5H3,(H,16,17)(H2,14,15,18)/t8?,9-,10?,11-/m0/s1
InChIKeyQNCAVMFZZGBEEN-YIYTYNFBSA-N
XLogP2.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 63844080
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
3-methyl-2-(pentan-2-ylcarbamoylamino)pentanoic acid
CID 61183090
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
1-(3-methylpentan-2-yl)-3-propan-2-ylurea
CID 115591147
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 114418650
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid
CID 61498748
(2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 104864756
3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232104
2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198672
(2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198501

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid (CID 54955257) is (2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid is CCC(C)C(C)NC(=O)N[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid?
The InChIKey is QNCAVMFZZGBEEN-YIYTYNFBSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-6-8(3)10(5)14-13(18)15-11(12(16)17)9(4)7-2/h8-11H,6-7H2,1-5H3,(H,16,17)(H2,14,15,18)/t8?,9-,10?,11-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid?
(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 54955257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).