(2S)-6-(benzylcarbamoylamino)-2-(propan-2-ylcarbamoylamino)hexanoic acid;2-methylpropane

C22H38N4O4 — CID 159392850

IUPAC(2S)-6-(benzylcarbamoylamino)-2-(propan-2-ylcarbamoylamino)hexanoic acid;2-methylpropane
SMILESCC(C)C.CC(C)NC(=O)N[C@@H](CCCCNC(=O)NCc1ccccc1)C(=O)O
InChIInChI=1S/C18H28N4O4.C4H10/c1-13(2)21-18(26)22-15(16(23)24)10-6-7-11-19-17(25)20-12-14-8-4-3-5-9-14;1-4(2)3/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,23,24)(H2,19,20,25)(H2,21,22,26);4H,1-3H3/t15-;/m0./s1
InChIKeyLMIMICDJOVGSJX-RSAXXLAASA-N
MW422.57 g/mol
LogP3.48
Rot. Bonds10

About (2S)-6-(benzylcarbamoylamino)-2-(propan-2-ylcarbamoylamino)hexanoic acid;2-methylpropane

(2S)-6-(benzylcarbamoylamino)-2-(propan-2-ylcarbamoylamino)hexanoic acid;2-methylpropane (PubChem CID 159392850) has the molecular formula C22H38N4O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is (2S)-6-(benzylcarbamoylamino)-2-(propan-2-ylcarbamoylamino)hexanoic acid;2-methylpropane.

Molecular Properties

Compound Name(2S)-6-(benzylcarbamoylamino)-2-(propan-2-ylcarbamoylamino)hexanoic acid;2-methylpropane
PubChem CID159392850
Molecular FormulaC22H38N4O4
Molecular Weight422.57 g/mol
Exact Mass422.29
IUPAC Name(2S)-6-(benzylcarbamoylamino)-2-(propan-2-ylcarbamoylamino)hexanoic acid;2-methylpropane
SMILESCC(C)C.CC(C)NC(=O)N[C@@H](CCCCNC(=O)NCc1ccccc1)C(=O)O
InChIInChI=1S/C18H28N4O4.C4H10/c1-13(2)21-18(26)22-15(16(23)24)10-6-7-11-19-17(25)20-12-14-8-4-3-5-9-14;1-4(2)3/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,23,24)(H2,19,20,25)(H2,21,22,26);4H,1-3H3/t15-;/m0./s1
InChIKeyLMIMICDJOVGSJX-RSAXXLAASA-N
XLogP3.48
TPSA119.56 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 24953446
2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 61183567
(2R)-2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 80749676
1-benzyl-3-(3-hydroxybutyl)urea
CID 103670110
5-[(4-ethylphenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 106900476
2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 104686194
2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 69004487
1-benzyl-3-(5-hydroxypentyl)urea
CID 108871315
(2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid
CID 61181145
(2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 167097617
1-benzyl-3-(3-hydroxypropyl)urea
CID 11298735
1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;hydrochloride
CID 118728395

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(benzylcarbamoylamino)-2-(propan-2-ylcarbamoylamino)hexanoic acid;2-methylpropane?
The IUPAC name of (2S)-6-(benzylcarbamoylamino)-2-(propan-2-ylcarbamoylamino)hexanoic acid;2-methylpropane (CID 159392850) is (2S)-6-(benzylcarbamoylamino)-2-(propan-2-ylcarbamoylamino)hexanoic acid;2-methylpropane.
What is the SMILES notation for (2S)-6-(benzylcarbamoylamino)-2-(propan-2-ylcarbamoylamino)hexanoic acid;2-methylpropane?
The canonical SMILES for (2S)-6-(benzylcarbamoylamino)-2-(propan-2-ylcarbamoylamino)hexanoic acid;2-methylpropane is CC(C)C.CC(C)NC(=O)N[C@@H](CCCCNC(=O)NCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-6-(benzylcarbamoylamino)-2-(propan-2-ylcarbamoylamino)hexanoic acid;2-methylpropane?
The InChIKey is LMIMICDJOVGSJX-RSAXXLAASA-N. The full InChI is InChI=1S/C18H28N4O4.C4H10/c1-13(2)21-18(26)22-15(16(23)24)10-6-7-11-19-17(25)20-12-14-8-4-3-5-9-14;1-4(2)3/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,23,24)(H2,19,20,25)(H2,21,22,26);4H,1-3H3/t15-;/m0./s1.
What are the key properties of (2S)-6-(benzylcarbamoylamino)-2-(propan-2-ylcarbamoylamino)hexanoic acid;2-methylpropane?
(2S)-6-(benzylcarbamoylamino)-2-(propan-2-ylcarbamoylamino)hexanoic acid;2-methylpropane has a molecular weight of 422.57 g/mol, XLogP of 3.48, 10 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(benzylcarbamoylamino)-2-(propan-2-ylcarbamoylamino)hexanoic acid;2-methylpropane is sourced from PubChem (CID 159392850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).