(4S)-5-[(3-methoxy-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

C18H23N3O7 — CID 56616155

IUPAC(4S)-5-[(3-methoxy-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCOC1=CC(CNC(=O)[C@H](CCC(=O)O)NC(=O)OCc2ccccc2)ON1
InChIInChI=1S/C18H23N3O7/c1-26-15-9-13(28-21-15)10-19-17(24)14(7-8-16(22)23)20-18(25)27-11-12-5-3-2-4-6-12/h2-6,9,13-14,21H,7-8,10-11H2,1H3,(H,19,24)(H,20,25)(H,22,23)/t13?,14-/m0/s1
InChIKeyPJPRBPKOACOOPL-KZUDCZAMSA-N
MW393.40 g/mol
LogP0.65
Rot. Bonds10

About (4S)-5-[(3-methoxy-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

(4S)-5-[(3-methoxy-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 56616155) has the molecular formula C18H23N3O7 and a molecular weight of 393.40 g/mol. Its IUPAC name is (4S)-5-[(3-methoxy-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[(3-methoxy-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID56616155
Molecular FormulaC18H23N3O7
Molecular Weight393.40 g/mol
Exact Mass393.15
IUPAC Name(4S)-5-[(3-methoxy-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCOC1=CC(CNC(=O)[C@H](CCC(=O)O)NC(=O)OCc2ccccc2)ON1
InChIInChI=1S/C18H23N3O7/c1-26-15-9-13(28-21-15)10-19-17(24)14(7-8-16(22)23)20-18(25)27-11-12-5-3-2-4-6-12/h2-6,9,13-14,21H,7-8,10-11H2,1H3,(H,19,24)(H,20,25)(H,22,23)/t13?,14-/m0/s1
InChIKeyPJPRBPKOACOOPL-KZUDCZAMSA-N
XLogP0.65
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4S)-5-[(3-methoxy-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[2-[(3-methoxy-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-2-oxoethyl]carbamate
CID 56611189
benzyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 56628438
benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 56614796
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 56618709
benzyl N-[(2S)-1-[(3-ethylsulfonyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 56620982
benzyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 56615134
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 57314577
2-[[2-[[2-[[2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 172874798
2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 67799851

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(3-methoxy-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (4S)-5-[(3-methoxy-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 56616155) is (4S)-5-[(3-methoxy-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-[(3-methoxy-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (4S)-5-[(3-methoxy-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is COC1=CC(CNC(=O)[C@H](CCC(=O)O)NC(=O)OCc2ccccc2)ON1.
What is the InChIKey of (4S)-5-[(3-methoxy-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is PJPRBPKOACOOPL-KZUDCZAMSA-N. The full InChI is InChI=1S/C18H23N3O7/c1-26-15-9-13(28-21-15)10-19-17(24)14(7-8-16(22)23)20-18(25)27-11-12-5-3-2-4-6-12/h2-6,9,13-14,21H,7-8,10-11H2,1H3,(H,19,24)(H,20,25)(H,22,23)/t13?,14-/m0/s1.
What are the key properties of (4S)-5-[(3-methoxy-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
(4S)-5-[(3-methoxy-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 393.40 g/mol, XLogP of 0.65, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[(3-methoxy-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 56616155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).