(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoic acid

C21H39N3O4 — CID 68535322

IUPAC(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoic acid
SMILESCC(C)C[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIInChI=1S/C21H39N3O4/c1-13(2)10-16(22)19(25)23-17(11-14(3)4)20(26)24-18(21(27)28)12-15-8-6-5-7-9-15/h13-18H,5-12,22H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)/t16-,17+,18+/m1/s1
InChIKeyKYDMXSRQTFDQCL-SQNIBIBYSA-N
MW397.56 g/mol
LogP2.43
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoic acid

(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 68535322) has the molecular formula C21H39N3O4 and a molecular weight of 397.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoic acid
PubChem CID68535322
Molecular FormulaC21H39N3O4
Molecular Weight397.56 g/mol
Exact Mass397.29
IUPAC Name(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoic acid
SMILESCC(C)C[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIInChI=1S/C21H39N3O4/c1-13(2)10-16(22)19(25)23-17(11-14(3)4)20(26)24-18(21(27)28)12-15-8-6-5-7-9-15/h13-18H,5-12,22H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)/t16-,17+,18+/m1/s1
InChIKeyKYDMXSRQTFDQCL-SQNIBIBYSA-N
XLogP2.43
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoic acid with MolForge

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Related Compounds

Lucinactant
CID 145722609
Rgd-039
CID 9984308
Ac-Leu-Leu-Norleucinol
CID 446403
Valyllysine
CID 168058
Lysyl-Leucine
CID 7016103
(2S)-6-amino-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoic acid
CID 444447
Lys-Ile-Lys
CID 444446
Lys-Val-Lys
CID 448140
Lys-Ile
CID 7010499
Stearoyl Leucine
CID 203427
Palmitoyl Isoleucine
CID 14993927
Sinapultide
CID 16132243

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoic acid (CID 68535322) is (2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoic acid is CC(C)C[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is KYDMXSRQTFDQCL-SQNIBIBYSA-N. The full InChI is InChI=1S/C21H39N3O4/c1-13(2)10-16(22)19(25)23-17(11-14(3)4)20(26)24-18(21(27)28)12-15-8-6-5-7-9-15/h13-18H,5-12,22H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)/t16-,17+,18+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoic acid?
(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 397.56 g/mol, XLogP of 2.43, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 68535322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).