(2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid

C18H26N2O6 — CID 70521661

IUPAC(2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@H](CCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C18H26N2O6/c1-12(2)10-15(17(23)24)20-14(16(21)22)8-9-19-18(25)26-11-13-6-4-3-5-7-13/h3-7,12,14-15,20H,8-11H2,1-2H3,(H,19,25)(H,21,22)(H,23,24)/t14-,15+/m1/s1
InChIKeyZRBIJHXBLBEXRU-CABCVRRESA-N
MW366.41 g/mol
LogP1.85
Rot. Bonds11

About (2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid

(2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid (PubChem CID 70521661) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid
PubChem CID70521661
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name(2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@H](CCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C18H26N2O6/c1-12(2)10-15(17(23)24)20-14(16(21)22)8-9-19-18(25)26-11-13-6-4-3-5-7-13/h3-7,12,14-15,20H,8-11H2,1-2H3,(H,19,25)(H,21,22)(H,23,24)/t14-,15+/m1/s1
InChIKeyZRBIJHXBLBEXRU-CABCVRRESA-N
XLogP1.85
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
(2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-3-[4-(3-methylbutoxy)phenyl]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 18601538
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid
CID 10064687
(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid
CID 135375186
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 10461620
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
benzyl N-(6-methylheptyl)carbamate
CID 59918495
(2R)-2-(3-methylbutoxycarbonylamino)oxy-4-(phenylmethoxycarbonylamino)butanoic acid
CID 170522133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid (CID 70521661) is (2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](N[C@H](CCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid?
The InChIKey is ZRBIJHXBLBEXRU-CABCVRRESA-N. The full InChI is InChI=1S/C18H26N2O6/c1-12(2)10-15(17(23)24)20-14(16(21)22)8-9-19-18(25)26-11-13-6-4-3-5-7-13/h3-7,12,14-15,20H,8-11H2,1-2H3,(H,19,25)(H,21,22)(H,23,24)/t14-,15+/m1/s1.
What are the key properties of (2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid has a molecular weight of 366.41 g/mol, XLogP of 1.85, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70521661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).