(2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid

C16H24N2O3 — CID 104983409

IUPAC(2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid
SMILESCCCC(CN)C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-2-6-13(11-17)15(19)18-14(16(20)21)10-9-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11,17H2,1H3,(H,18,19)(H,20,21)/t13?,14-/m0/s1
InChIKeyDSURCQZRYBOCAN-KZUDCZAMSA-N
MW292.38 g/mol
LogP1.56
Rot. Bonds9

About (2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid

(2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid (PubChem CID 104983409) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid
PubChem CID104983409
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid
SMILESCCCC(CN)C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-2-6-13(11-17)15(19)18-14(16(20)21)10-9-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11,17H2,1H3,(H,18,19)(H,20,21)/t13?,14-/m0/s1
InChIKeyDSURCQZRYBOCAN-KZUDCZAMSA-N
XLogP1.56
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanoic acid
CID 107565009
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
(2S)-2-[(3-amino-2-methoxypropanoyl)amino]-4-phenylbutanoic acid
CID 106114004
(2R)-2-[2-(aminomethyl)pentanoylamino]-3-hydroxypropanoic acid
CID 80750422
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 10850225
(2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid
CID 104983577
2-[2-(aminomethyl)pentanoylamino]-3-methoxypropanoic acid
CID 81077823
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869775
(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid
CID 104983349
5-(aminomethyl)-1-phenyloctan-4-one
CID 116574452
(2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid
CID 107147010

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid (CID 104983409) is (2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid is CCCC(CN)C(=O)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid?
The InChIKey is DSURCQZRYBOCAN-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-6-13(11-17)15(19)18-14(16(20)21)10-9-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11,17H2,1H3,(H,18,19)(H,20,21)/t13?,14-/m0/s1.
What are the key properties of (2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid?
(2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid is sourced from PubChem (CID 104983409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).