2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid

C17H24N2O5 — CID 118324918

IUPAC2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CC(=O)O)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C17H24N2O5/c1-11(2)8-14(17(23)24)19(10-15(20)21)16(22)13(18)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,18H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyYTVXDTSUEGXYML-UHFFFAOYSA-N
MW336.39 g/mol
LogP0.97
Rot. Bonds9

About 2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid

2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid (PubChem CID 118324918) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid
PubChem CID118324918
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CC(=O)O)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C17H24N2O5/c1-11(2)8-14(17(23)24)19(10-15(20)21)16(22)13(18)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,18H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyYTVXDTSUEGXYML-UHFFFAOYSA-N
XLogP0.97
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2R)-2-amino-3-phenylpropanoyl]-butan-2-ylamino]acetic acid
CID 78985735
2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70369106
methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 67739621
(2R)-2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-phenylpropanamide
CID 78985610
2-[(2-amino-3-phenylpropanoyl)-butoxycarbonylamino]-4-methylpentanoic acid
CID 70043967
2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid
CID 22323802
2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-butan-2-ylamino]acetic acid
CID 61160929
2-[(2-amino-4-methylpentanoyl)-benzylamino]acetic acid
CID 70469466
ethyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-propan-2-ylamino]acetate
CID 61158556
2-[(2-amino-3-phenylpropanoyl)-(3-hydroxybutanoyl)amino]acetic acid
CID 175106250
(2R)-2-amino-N-ethyl-N-(1-methoxypropan-2-yl)-3-phenylpropanamide
CID 78985414
(2S)-2-amino-N-ethyl-N-(1-methoxypropan-2-yl)-3-phenylpropanamide
CID 61163368

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid (CID 118324918) is 2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N(CC(=O)O)C(=O)C(N)Cc1ccccc1.
What is the InChIKey of 2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid?
The InChIKey is YTVXDTSUEGXYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-11(2)8-14(17(23)24)19(10-15(20)21)16(22)13(18)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,18H2,1-2H3,(H,20,21)(H,23,24).
What are the key properties of 2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid?
2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid has a molecular weight of 336.39 g/mol, XLogP of 0.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 118324918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).