(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid

C22H33N3O7 — CID 50913723

IUPAC(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC)C(=O)O
InChIInChI=1S/C22H33N3O7/c1-4-15(2)18(19(26)27)25-21(29)24-17(20(28)31-3)12-8-9-13-23-22(30)32-14-16-10-6-5-7-11-16/h5-7,10-11,15,17-18H,4,8-9,12-14H2,1-3H3,(H,23,30)(H,26,27)(H2,24,25,29)/t15?,17-,18-/m0/s1
InChIKeyZDDFXHSXPXQACI-BEEDKBRMSA-N
MW451.52 g/mol
LogP2.42
Rot. Bonds13

About (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid

(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid (PubChem CID 50913723) has the molecular formula C22H33N3O7 and a molecular weight of 451.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid
PubChem CID50913723
Molecular FormulaC22H33N3O7
Molecular Weight451.52 g/mol
Exact Mass451.23
IUPAC Name(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC)C(=O)O
InChIInChI=1S/C22H33N3O7/c1-4-15(2)18(19(26)27)25-21(29)24-17(20(28)31-3)12-8-9-13-23-22(30)32-14-16-10-6-5-7-11-16/h5-7,10-11,15,17-18H,4,8-9,12-14H2,1-3H3,(H,23,30)(H,26,27)(H2,24,25,29)/t15?,17-,18-/m0/s1
InChIKeyZDDFXHSXPXQACI-BEEDKBRMSA-N
XLogP2.42
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid (CID 50913723) is (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid?
The InChIKey is ZDDFXHSXPXQACI-BEEDKBRMSA-N. The full InChI is InChI=1S/C22H33N3O7/c1-4-15(2)18(19(26)27)25-21(29)24-17(20(28)31-3)12-8-9-13-23-22(30)32-14-16-10-6-5-7-11-16/h5-7,10-11,15,17-18H,4,8-9,12-14H2,1-3H3,(H,23,30)(H,26,27)(H2,24,25,29)/t15?,17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid?
(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid has a molecular weight of 451.52 g/mol, XLogP of 2.42, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 50913723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).