(2S)-2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid

C27H36N2O8 — CID 70828515

IUPAC(2S)-2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid
SMILESC[C@H](CN(C(=O)OC(C)(C)C)[C@@H](O)C(=O)O)Oc1ccccc1CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C27H36N2O8/c1-19(17-29(23(30)24(31)32)26(34)37-27(2,3)4)36-22-15-9-8-13-21(22)14-10-16-28-25(33)35-18-20-11-6-5-7-12-20/h5-9,11-13,15,19,23,30H,10,14,16-18H2,1-4H3,(H,28,33)(H,31,32)/t19-,23+/m1/s1
InChIKeyGNUFFSISEVRXCU-XXBNENTESA-N
MW516.59 g/mol
LogP3.95
Rot. Bonds12

About (2S)-2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid

(2S)-2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid (PubChem CID 70828515) has the molecular formula C27H36N2O8 and a molecular weight of 516.59 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid
PubChem CID70828515
Molecular FormulaC27H36N2O8
Molecular Weight516.59 g/mol
Exact Mass516.25
IUPAC Name(2S)-2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid
SMILESC[C@H](CN(C(=O)OC(C)(C)C)[C@@H](O)C(=O)O)Oc1ccccc1CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C27H36N2O8/c1-19(17-29(23(30)24(31)32)26(34)37-27(2,3)4)36-22-15-9-8-13-21(22)14-10-16-28-25(33)35-18-20-11-6-5-7-12-20/h5-9,11-13,15,19,23,30H,10,14,16-18H2,1-4H3,(H,28,33)(H,31,32)/t19-,23+/m1/s1
InChIKeyGNUFFSISEVRXCU-XXBNENTESA-N
XLogP3.95
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[2-[(2R)-butan-2-yl]oxyphenyl]propyl]carbamate
CID 134451823
(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid
CID 56925538
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate
CID 46915573
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292
benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
CID 156823818
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70111006
benzyl N-(6-methylheptyl)carbamate
CID 59918495

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid?
The IUPAC name of (2S)-2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid (CID 70828515) is (2S)-2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid?
The canonical SMILES for (2S)-2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid is C[C@H](CN(C(=O)OC(C)(C)C)[C@@H](O)C(=O)O)Oc1ccccc1CCCNC(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid?
The InChIKey is GNUFFSISEVRXCU-XXBNENTESA-N. The full InChI is InChI=1S/C27H36N2O8/c1-19(17-29(23(30)24(31)32)26(34)37-27(2,3)4)36-22-15-9-8-13-21(22)14-10-16-28-25(33)35-18-20-11-6-5-7-12-20/h5-9,11-13,15,19,23,30H,10,14,16-18H2,1-4H3,(H,28,33)(H,31,32)/t19-,23+/m1/s1.
What are the key properties of (2S)-2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid?
(2S)-2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid has a molecular weight of 516.59 g/mol, XLogP of 3.95, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid is sourced from PubChem (CID 70828515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).