(3S)-3-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-5-methylhexanoic acid

C14H28N2O3 — CID 65493704

IUPAC(3S)-3-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-5-methylhexanoic acid
SMILESCCNC(C)(C)C(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C14H28N2O3/c1-6-16-14(4,5)13(19)15-9-11(7-10(2)3)8-12(17)18/h10-11,16H,6-9H2,1-5H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyDFZDUKKDKKMEEC-NSHDSACASA-N
MW272.39 g/mol
LogP1.63
Rot. Bonds9

About (3S)-3-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-5-methylhexanoic acid

(3S)-3-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-5-methylhexanoic acid (PubChem CID 65493704) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is (3S)-3-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-5-methylhexanoic acid
PubChem CID65493704
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name(3S)-3-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-5-methylhexanoic acid
SMILESCCNC(C)(C)C(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C14H28N2O3/c1-6-16-14(4,5)13(19)15-9-11(7-10(2)3)8-12(17)18/h10-11,16H,6-9H2,1-5H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyDFZDUKKDKKMEEC-NSHDSACASA-N
XLogP1.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Valyllysine
CID 168058
Ile-Leu
CID 7019083
Leucyl-Isoleucine
CID 435718
Lysyl-Leucine
CID 7016103
Lys-Ile
CID 7010499
Isoleucylleucine
CID 13817313
Isoleucyllysine
CID 14299177
H-Leu-ile-OH
CID 7010534
Leucyl-lysine
CID 9816627
Leucyllysine
CID 14299197
(3S)-3-(acetamidomethyl)-5-methylhexanoic acid
CID 57734488
L-Isoleucyl-L-lysine
CID 44298547

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-5-methylhexanoic acid (CID 65493704) is (3S)-3-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-5-methylhexanoic acid is CCNC(C)(C)C(=O)NC[C@H](CC(=O)O)CC(C)C.
What is the InChIKey of (3S)-3-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-5-methylhexanoic acid?
The InChIKey is DFZDUKKDKKMEEC-NSHDSACASA-N. The full InChI is InChI=1S/C14H28N2O3/c1-6-16-14(4,5)13(19)15-9-11(7-10(2)3)8-12(17)18/h10-11,16H,6-9H2,1-5H3,(H,15,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (3S)-3-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-5-methylhexanoic acid?
(3S)-3-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-5-methylhexanoic acid has a molecular weight of 272.39 g/mol, XLogP of 1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 65493704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).