(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]but-3-ynoyl]amino]-3-phenylpropanoic acid

C18H21N3O5 — CID 102089104

IUPAC(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]but-3-ynoyl]amino]-3-phenylpropanoic acid
SMILESC#C[C@@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H21N3O5/c1-4-14(20-16(23)11(2)19-12(3)22)17(24)21-15(18(25)26)10-13-8-6-5-7-9-13/h1,5-9,11,14-15H,10H2,2-3H3,(H,19,22)(H,20,23)(H,21,24)(H,25,26)/t11-,14+,15-/m0/s1
InChIKeyGUSFEUVMQKUHGO-GLQYFDAESA-N
MW359.38 g/mol
LogP-0.56
Rot. Bonds8

About (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]but-3-ynoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]but-3-ynoyl]amino]-3-phenylpropanoic acid (PubChem CID 102089104) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]but-3-ynoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]but-3-ynoyl]amino]-3-phenylpropanoic acid
PubChem CID102089104
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]but-3-ynoyl]amino]-3-phenylpropanoic acid
SMILESC#C[C@@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H21N3O5/c1-4-14(20-16(23)11(2)19-12(3)22)17(24)21-15(18(25)26)10-13-8-6-5-7-9-13/h1,5-9,11,14-15H,10H2,2-3H3,(H,19,22)(H,20,23)(H,21,24)(H,25,26)/t11-,14+,15-/m0/s1
InChIKeyGUSFEUVMQKUHGO-GLQYFDAESA-N
XLogP-0.56
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 134824756
tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 167024634
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 6992494
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 22215051
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]but-3-ynoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]but-3-ynoyl]amino]-3-phenylpropanoic acid (CID 102089104) is (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]but-3-ynoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]but-3-ynoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]but-3-ynoyl]amino]-3-phenylpropanoic acid is C#C[C@@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]but-3-ynoyl]amino]-3-phenylpropanoic acid?
The InChIKey is GUSFEUVMQKUHGO-GLQYFDAESA-N. The full InChI is InChI=1S/C18H21N3O5/c1-4-14(20-16(23)11(2)19-12(3)22)17(24)21-15(18(25)26)10-13-8-6-5-7-9-13/h1,5-9,11,14-15H,10H2,2-3H3,(H,19,22)(H,20,23)(H,21,24)(H,25,26)/t11-,14+,15-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]but-3-ynoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]but-3-ynoyl]amino]-3-phenylpropanoic acid has a molecular weight of 359.38 g/mol, XLogP of -0.56, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]but-3-ynoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 102089104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).