(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid

C20H38N4O4 — CID 25159540

IUPAC(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESCC(C)CNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C20H38N4O4/c1-14(2)13-22-18(25)17(12-15-8-4-3-5-9-15)24-20(28)23-16(19(26)27)10-6-7-11-21/h14-17H,3-13,21H2,1-2H3,(H,22,25)(H,26,27)(H2,23,24,28)/t16-,17+/m0/s1
InChIKeyRUWUSBDCRNJOMS-DLBZAZTESA-N
MW398.55 g/mol
LogP1.98
Rot. Bonds12

About (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid

(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 25159540) has the molecular formula C20H38N4O4 and a molecular weight of 398.55 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
PubChem CID25159540
Molecular FormulaC20H38N4O4
Molecular Weight398.55 g/mol
Exact Mass398.29
IUPAC Name(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESCC(C)CNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C20H38N4O4/c1-14(2)13-22-18(25)17(12-15-8-4-3-5-9-15)24-20(28)23-16(19(26)27)10-6-7-11-21/h14-17H,3-13,21H2,1-2H3,(H,22,25)(H,26,27)(H2,23,24,28)/t16-,17+/m0/s1
InChIKeyRUWUSBDCRNJOMS-DLBZAZTESA-N
XLogP1.98
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (CID 25159540) is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is CC(C)CNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is RUWUSBDCRNJOMS-DLBZAZTESA-N. The full InChI is InChI=1S/C20H38N4O4/c1-14(2)13-22-18(25)17(12-15-8-4-3-5-9-15)24-20(28)23-16(19(26)27)10-6-7-11-21/h14-17H,3-13,21H2,1-2H3,(H,22,25)(H,26,27)(H2,23,24,28)/t16-,17+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 398.55 g/mol, XLogP of 1.98, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 25159540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).