(2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoic acid

C14H28N2O4 — CID 16682237

IUPAC(2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoic acid
SMILESCCCCOCCCNC(=O)N[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C14H28N2O4/c1-4-6-9-20-10-7-8-15-14(19)16-12(13(17)18)11(3)5-2/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19)/t11?,12-/m0/s1
InChIKeySOFBXNOXGLGDOP-KIYNQFGBSA-N
MW288.39 g/mol
LogP1.99
Rot. Bonds11

About (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoic acid

(2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoic acid (PubChem CID 16682237) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoic acid
PubChem CID16682237
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name(2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoic acid
SMILESCCCCOCCCNC(=O)N[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C14H28N2O4/c1-4-6-9-20-10-7-8-15-14(19)16-12(13(17)18)11(3)5-2/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19)/t11?,12-/m0/s1
InChIKeySOFBXNOXGLGDOP-KIYNQFGBSA-N
XLogP1.99
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-2-ureido-pentanoic acid
CID 482886
(S)-2-[3-(3-Isopropoxy-propyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682446
(2S,3R)-methyl 3-methyl-2-(3-(3-morpholinopropyl)ureido)pentanoate
CID 663402
(S)-2-[3-(3-Butoxy-propyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682459
(S)-2-(3-isopropylureido)-4-methylpentanoic acid
CID 663650
(2S,3R)-2-(3-cyclopropylureido)-3-methylpentanoic acid
CID 663720
(S)-2-(3-Isopropyl-ureido)-3-methyl-pentanoic acid
CID 9550048
(R)-2-(3-Isobutyl-ureido)-4-methyl-pentanoic acid
CID 1854707
(S)-2-[3-(3-Ethoxy-propyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682480
(2S,3S)-2-(carbamoylamino)-3-methylpentanoic acid
CID 854209
L-Isoleucine, N-(methoxycarbonyl)-
CID 28378062
(2S)-2-(3-butoxypropylcarbamoylamino)-4-methylpentanoic acid
CID 664107

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoic acid (CID 16682237) is (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoic acid is CCCCOCCCNC(=O)N[C@H](C(=O)O)C(C)CC.
What is the InChIKey of (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoic acid?
The InChIKey is SOFBXNOXGLGDOP-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-4-6-9-20-10-7-8-15-14(19)16-12(13(17)18)11(3)5-2/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19)/t11?,12-/m0/s1.
What are the key properties of (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoic acid?
(2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoic acid has a molecular weight of 288.39 g/mol, XLogP of 1.99, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-butoxypropylcarbamoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 16682237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).