2-[[(2S)-2-[[2-[(3S)-5-methyl-3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid

C21H29N5O6 — CID 144722357

IUPAC2-[[(2S)-2-[[2-[(3S)-5-methyl-3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESCNCC(=O)N[C@H]1CC(C)N(CC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)O)C1=O
InChIInChI=1S/C21H29N5O6/c1-13-8-16(25-17(27)10-22-2)21(32)26(13)12-18(28)24-15(20(31)23-11-19(29)30)9-14-6-4-3-5-7-14/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,23,31)(H,24,28)(H,25,27)(H,29,30)/t13?,15-,16-/m0/s1
InChIKeyNDWWVARYIHRRGM-FMYDAXTQSA-N
MW447.49 g/mol
LogP-1.76
Rot. Bonds11

About 2-[[(2S)-2-[[2-[(3S)-5-methyl-3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid

2-[[(2S)-2-[[2-[(3S)-5-methyl-3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 144722357) has the molecular formula C21H29N5O6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[(3S)-5-methyl-3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[2-[(3S)-5-methyl-3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
PubChem CID144722357
Molecular FormulaC21H29N5O6
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC Name2-[[(2S)-2-[[2-[(3S)-5-methyl-3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESCNCC(=O)N[C@H]1CC(C)N(CC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)O)C1=O
InChIInChI=1S/C21H29N5O6/c1-13-8-16(25-17(27)10-22-2)21(32)26(13)12-18(28)24-15(20(31)23-11-19(29)30)9-14-6-4-3-5-7-14/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,23,31)(H,24,28)(H,25,27)(H,29,30)/t13?,15-,16-/m0/s1
InChIKeyNDWWVARYIHRRGM-FMYDAXTQSA-N
XLogP-1.76
TPSA156.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-2-[[2-[(3S)-5-methyl-3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 6992441
(2S)-N-ethyl-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-3-phenylpropanamide
CID 135192567
2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 10268658
2-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 70669722
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14409834
4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18489964
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463169
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
CID 89122038
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18490232
2-[4-[2-[[1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 102495502

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-[(3S)-5-methyl-3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[2-[(3S)-5-methyl-3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 144722357) is 2-[[(2S)-2-[[2-[(3S)-5-methyl-3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[2-[(3S)-5-methyl-3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[2-[(3S)-5-methyl-3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid is CNCC(=O)N[C@H]1CC(C)N(CC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)O)C1=O.
What is the InChIKey of 2-[[(2S)-2-[[2-[(3S)-5-methyl-3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The InChIKey is NDWWVARYIHRRGM-FMYDAXTQSA-N. The full InChI is InChI=1S/C21H29N5O6/c1-13-8-16(25-17(27)10-22-2)21(32)26(13)12-18(28)24-15(20(31)23-11-19(29)30)9-14-6-4-3-5-7-14/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,23,31)(H,24,28)(H,25,27)(H,29,30)/t13?,15-,16-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[2-[(3S)-5-methyl-3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?
2-[[(2S)-2-[[2-[(3S)-5-methyl-3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 447.49 g/mol, XLogP of -1.76, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[2-[(3S)-5-methyl-3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 144722357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).