2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]acetic acid

C23H28ClN3O5 — CID 155989559

IUPAC2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESCC(C)[C@H](N)COc1cc(Cl)ccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C23H28ClN3O5/c1-14(2)18(25)13-32-20-11-16(24)8-9-17(20)22(30)27-19(23(31)26-12-21(28)29)10-15-6-4-3-5-7-15/h3-9,11,14,18-19H,10,12-13,25H2,1-2H3,(H,26,31)(H,27,30)(H,28,29)/t18-,19+/m1/s1
InChIKeyXBSANFHRUUCCSU-MOPGFXCFSA-N
MW461.95 g/mol
LogP2.24
Rot. Bonds11

About 2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]acetic acid

2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 155989559) has the molecular formula C23H28ClN3O5 and a molecular weight of 461.95 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]acetic acid
PubChem CID155989559
Molecular FormulaC23H28ClN3O5
Molecular Weight461.95 g/mol
Exact Mass461.17
IUPAC Name2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESCC(C)[C@H](N)COc1cc(Cl)ccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C23H28ClN3O5/c1-14(2)18(25)13-32-20-11-16(24)8-9-17(20)22(30)27-19(23(31)26-12-21(28)29)10-15-6-4-3-5-7-15/h3-9,11,14,18-19H,10,12-13,25H2,1-2H3,(H,26,31)(H,27,30)(H,28,29)/t18-,19+/m1/s1
InChIKeyXBSANFHRUUCCSU-MOPGFXCFSA-N
XLogP2.24
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]acetic acid with MolForge

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Related Compounds

(2S,3R)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-phenylpropoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 155989574
(2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-phenylpropoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 155989573
(2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 155989530
N-[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dichlorobenzamide
CID 44572425
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
(2S,3R)-2-[[(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 155989600
(2S,3R)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 155989535
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 6992441
N-[1-[2-(4-chlorophenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4001085
3-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18237804
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-3,5-dimethylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 155989479
(2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 155989488

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 155989559) is 2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]acetic acid is CC(C)[C@H](N)COc1cc(Cl)ccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The InChIKey is XBSANFHRUUCCSU-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H28ClN3O5/c1-14(2)18(25)13-32-20-11-16(24)8-9-17(20)22(30)27-19(23(31)26-12-21(28)29)10-15-6-4-3-5-7-15/h3-9,11,14,18-19H,10,12-13,25H2,1-2H3,(H,26,31)(H,27,30)(H,28,29)/t18-,19+/m1/s1.
What are the key properties of 2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 461.95 g/mol, XLogP of 2.24, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 155989559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).