(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)butanoic acid

C17H24N2O6 — CID 13458536

IUPAC(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)(C)OC(=O)NC[C@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O6/c1-17(2,3)25-15(22)18-10-13(9-14(20)21)19-16(23)24-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)/t13-/m0/s1
InChIKeyKUMMZCONPFBQTC-ZDUSSCGKSA-N
MW352.39 g/mol
LogP2.28
Rot. Bonds7

About (3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)butanoic acid

(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 13458536) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is (3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID13458536
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)(C)OC(=O)NC[C@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O6/c1-17(2,3)25-15(22)18-10-13(9-14(20)21)19-16(23)24-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)/t13-/m0/s1
InChIKeyKUMMZCONPFBQTC-ZDUSSCGKSA-N
XLogP2.28
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)butanoic acid (CID 13458536) is (3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)butanoic acid is CC(C)(C)OC(=O)NC[C@H](CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of (3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is KUMMZCONPFBQTC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-17(2,3)25-15(22)18-10-13(9-14(20)21)19-16(23)24-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)/t13-/m0/s1.
What are the key properties of (3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)butanoic acid?
(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 352.39 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 13458536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).