ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

C19H29N3O4 — CID 68817854

IUPACethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN
InChIInChI=1S/C19H29N3O4/c1-4-26-19(25)16(10-13(2)3)22-18(24)15(21-17(23)12-20)11-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12,20H2,1-3H3,(H,21,23)(H,22,24)/t15-,16-/m0/s1
InChIKeyLYWDIMNBTCONEU-HOTGVXAUSA-N
MW363.46 g/mol
LogP0.77
Rot. Bonds10

About ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 68817854) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
PubChem CID68817854
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nameethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN
InChIInChI=1S/C19H29N3O4/c1-4-26-19(25)16(10-13(2)3)22-18(24)15(21-17(23)12-20)11-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12,20H2,1-3H3,(H,21,23)(H,22,24)/t15-,16-/m0/s1
InChIKeyLYWDIMNBTCONEU-HOTGVXAUSA-N
XLogP0.77
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14409834
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18490044
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18490217
ethyl (2S)-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 131719396
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18485806
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18492445
ethyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoate
CID 15513883
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18490127
potassium [5-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]-iodophosphanide
CID 164963645
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 68817854) is ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is LYWDIMNBTCONEU-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-4-26-19(25)16(10-13(2)3)22-18(24)15(21-17(23)12-20)11-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12,20H2,1-3H3,(H,21,23)(H,22,24)/t15-,16-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 363.46 g/mol, XLogP of 0.77, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 68817854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).